tert-butyl (7R)-11-chloro-12-(2,4-difluorophenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate

C32H33ClF2N6O4 — CID 164839760

IUPACtert-butyl (7R)-11-chloro-12-(2,4-difluorophenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate
SMILESCc1ccnc(C(C)C)c1-n1c(=O)nc2c3c(c(Cl)c(-c4ccc(F)cc4F)nc31)OC[C@H]1CN(C(=O)OC(C)(C)C)CCN21
InChIInChI=1S/C32H33ClF2N6O4/c1-16(2)24-26(17(3)9-10-36-24)41-29-22-27(23(33)25(37-29)20-8-7-18(34)13-21(20)35)44-15-19-14-39(31(43)45-32(4,5)6)11-12-40(19)28(22)38-30(41)42/h7-10,13,16,19H,11-12,14-15H2,1-6H3/t19-/m1/s1
InChIKeyHSYBRGURPIAZSL-LJQANCHMSA-N
MW639.10 g/mol
LogP6.02
Rot. Bonds3

About tert-butyl (7R)-11-chloro-12-(2,4-difluorophenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate

tert-butyl (7R)-11-chloro-12-(2,4-difluorophenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate (PubChem CID 164839760) has the molecular formula C32H33ClF2N6O4 and a molecular weight of 639.10 g/mol. Its IUPAC name is tert-butyl (7R)-11-chloro-12-(2,4-difluorophenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (7R)-11-chloro-12-(2,4-difluorophenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate
PubChem CID164839760
Molecular FormulaC32H33ClF2N6O4
Molecular Weight639.10 g/mol
Exact Mass638.22
IUPAC Nametert-butyl (7R)-11-chloro-12-(2,4-difluorophenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate
SMILESCc1ccnc(C(C)C)c1-n1c(=O)nc2c3c(c(Cl)c(-c4ccc(F)cc4F)nc31)OC[C@H]1CN(C(=O)OC(C)(C)C)CCN21
InChIInChI=1S/C32H33ClF2N6O4/c1-16(2)24-26(17(3)9-10-36-24)41-29-22-27(23(33)25(37-29)20-8-7-18(34)13-21(20)35)44-15-19-14-39(31(43)45-32(4,5)6)11-12-40(19)28(22)38-30(41)42/h7-10,13,16,19H,11-12,14-15H2,1-6H3/t19-/m1/s1
InChIKeyHSYBRGURPIAZSL-LJQANCHMSA-N
XLogP6.02
TPSA102.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.10
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl (7R)-11-chloro-12-(2,4-difluorophenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate with MolForge

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Related Compounds

(7S)-11-chloro-12-(2-fluorophenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
CID 167584337
(7S)-11-chloro-12-(3-fluorophenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
CID 164839691
(7S)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-12-[2-(trifluoromethoxy)phenyl]-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
CID 164839960
11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
CID 164840004
(7R)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
CID 164839815
tert-butyl (7R)-12-(2-amino-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate
CID 165159075
tert-butyl (7S)-12-bromo-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate
CID 164839977
tert-butyl (7R)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-12-(1-methylpyrazol-4-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;tert-butyl (7R)-11,12-dichloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(7R)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-12-(1-methylpyrazol-4-yl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(7R)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-12-(1-methylpyrazol-4-yl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(1-methylpyrazol-4-yl)boronic acid
CID 167618885
(7S)-11-fluoro-12-(2-fluorophenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
CID 164839866
tert-butyl (3S)-4-[6-chloro-7-(5-fluoro-2-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 162732789
(7R)-11-chloro-12-(2-fluorophenyl)-15-[4-(hydroxymethyl)-2-propan-2-yl-3-pyridinyl]-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
CID 164840124
tert-butyl (7R)-11-chloro-15-(4-cyclopropyl-6-methylpyrimidin-5-yl)-12-(2,3-difluorophenyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate
CID 164839885

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7R)-11-chloro-12-(2,4-difluorophenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate?
The IUPAC name of tert-butyl (7R)-11-chloro-12-(2,4-difluorophenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate (CID 164839760) is tert-butyl (7R)-11-chloro-12-(2,4-difluorophenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate.
What is the SMILES notation for tert-butyl (7R)-11-chloro-12-(2,4-difluorophenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate?
The canonical SMILES for tert-butyl (7R)-11-chloro-12-(2,4-difluorophenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate is Cc1ccnc(C(C)C)c1-n1c(=O)nc2c3c(c(Cl)c(-c4ccc(F)cc4F)nc31)OC[C@H]1CN(C(=O)OC(C)(C)C)CCN21.
What is the InChIKey of tert-butyl (7R)-11-chloro-12-(2,4-difluorophenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate?
The InChIKey is HSYBRGURPIAZSL-LJQANCHMSA-N. The full InChI is InChI=1S/C32H33ClF2N6O4/c1-16(2)24-26(17(3)9-10-36-24)41-29-22-27(23(33)25(37-29)20-8-7-18(34)13-21(20)35)44-15-19-14-39(31(43)45-32(4,5)6)11-12-40(19)28(22)38-30(41)42/h7-10,13,16,19H,11-12,14-15H2,1-6H3/t19-/m1/s1.
What are the key properties of tert-butyl (7R)-11-chloro-12-(2,4-difluorophenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate?
tert-butyl (7R)-11-chloro-12-(2,4-difluorophenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate has a molecular weight of 639.10 g/mol, XLogP of 6.02, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7R)-11-chloro-12-(2,4-difluorophenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate is sourced from PubChem (CID 164839760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).