(15S)-20-chloro-19-fluoro-15-methyl-3-propan-2-yl-16-oxa-3,6,8,9,13-pentazatetracyclo[15.3.1.14,8.07,11]docosa-1(20),4(22),5,7(11),9,17(21),18-heptaen-12-one

C20H21ClFN5O2 — CID 155556300

IUPAC(15S)-20-chloro-19-fluoro-15-methyl-3-propan-2-yl-16-oxa-3,6,8,9,13-pentazatetracyclo[15.3.1.14,8.07,11]docosa-1(20),4(22),5,7(11),9,17(21),18-heptaen-12-one
SMILESCC(C)N1Cc2cc(cc(F)c2Cl)O[C@@H](C)CNC(=O)c2cnn3cc1cnc23
InChIInChI=1S/C20H21ClFN5O2/c1-11(2)26-9-13-4-15(5-17(22)18(13)21)29-12(3)6-24-20(28)16-8-25-27-10-14(26)7-23-19(16)27/h4-5,7-8,10-12H,6,9H2,1-3H3,(H,24,28)/t12-/m0/s1
InChIKeyJHUWBOAVDAIILQ-LBPRGKRZSA-N
MW417.87 g/mol
LogP3.45
Rot. Bonds1

About (15S)-20-chloro-19-fluoro-15-methyl-3-propan-2-yl-16-oxa-3,6,8,9,13-pentazatetracyclo[15.3.1.14,8.07,11]docosa-1(20),4(22),5,7(11),9,17(21),18-heptaen-12-one

(15S)-20-chloro-19-fluoro-15-methyl-3-propan-2-yl-16-oxa-3,6,8,9,13-pentazatetracyclo[15.3.1.14,8.07,11]docosa-1(20),4(22),5,7(11),9,17(21),18-heptaen-12-one (PubChem CID 155556300) has the molecular formula C20H21ClFN5O2 and a molecular weight of 417.87 g/mol. Its IUPAC name is (15S)-20-chloro-19-fluoro-15-methyl-3-propan-2-yl-16-oxa-3,6,8,9,13-pentazatetracyclo[15.3.1.14,8.07,11]docosa-1(20),4(22),5,7(11),9,17(21),18-heptaen-12-one.

Molecular Properties

Compound Name(15S)-20-chloro-19-fluoro-15-methyl-3-propan-2-yl-16-oxa-3,6,8,9,13-pentazatetracyclo[15.3.1.14,8.07,11]docosa-1(20),4(22),5,7(11),9,17(21),18-heptaen-12-one
PubChem CID155556300
Molecular FormulaC20H21ClFN5O2
Molecular Weight417.87 g/mol
Exact Mass417.14
IUPAC Name(15S)-20-chloro-19-fluoro-15-methyl-3-propan-2-yl-16-oxa-3,6,8,9,13-pentazatetracyclo[15.3.1.14,8.07,11]docosa-1(20),4(22),5,7(11),9,17(21),18-heptaen-12-one
SMILESCC(C)N1Cc2cc(cc(F)c2Cl)O[C@@H](C)CNC(=O)c2cnn3cc1cnc23
InChIInChI=1S/C20H21ClFN5O2/c1-11(2)26-9-13-4-15(5-17(22)18(13)21)29-12(3)6-24-20(28)16-8-25-27-10-14(26)7-23-19(16)27/h4-5,7-8,10-12H,6,9H2,1-3H3,(H,24,28)/t12-/m0/s1
InChIKeyJHUWBOAVDAIILQ-LBPRGKRZSA-N
XLogP3.45
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (15S)-20-chloro-19-fluoro-15-methyl-3-propan-2-yl-16-oxa-3,6,8,9,13-pentazatetracyclo[15.3.1.14,8.07,11]docosa-1(20),4(22),5,7(11),9,17(21),18-heptaen-12-one with MolForge

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Related Compounds

5,7-Difluoro-2-propan-2-yl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-14-one
CID 155520832
US10781181, Example 100
CID 121364592
US10781181, Example 1
CID 132043552
US10246466, Example 75
CID 124166799
(2R,15S)-19-fluoro-2,15-dimethyl-16-oxa-3,6,8,9,13-pentazatetracyclo[15.3.1.14,8.07,11]docosa-1(21),4(22),5,7(11),9,17,19-heptaen-12-one
CID 168276442
US10781181, Example 101
CID 121364669
6-[1-[3-(4-chloro-3-methylphenoxy)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid
CID 137292391
US10246466, Example 11-1
CID 118256660
US10781181, Example 99
CID 132017331
US10781181, Example 52
CID 121364558
US10781181, Example 15
CID 121364584
US10781181, Example 115
CID 121364589

Frequently Asked Questions

What is the IUPAC name of (15S)-20-chloro-19-fluoro-15-methyl-3-propan-2-yl-16-oxa-3,6,8,9,13-pentazatetracyclo[15.3.1.14,8.07,11]docosa-1(20),4(22),5,7(11),9,17(21),18-heptaen-12-one?
The IUPAC name of (15S)-20-chloro-19-fluoro-15-methyl-3-propan-2-yl-16-oxa-3,6,8,9,13-pentazatetracyclo[15.3.1.14,8.07,11]docosa-1(20),4(22),5,7(11),9,17(21),18-heptaen-12-one (CID 155556300) is (15S)-20-chloro-19-fluoro-15-methyl-3-propan-2-yl-16-oxa-3,6,8,9,13-pentazatetracyclo[15.3.1.14,8.07,11]docosa-1(20),4(22),5,7(11),9,17(21),18-heptaen-12-one.
What is the SMILES notation for (15S)-20-chloro-19-fluoro-15-methyl-3-propan-2-yl-16-oxa-3,6,8,9,13-pentazatetracyclo[15.3.1.14,8.07,11]docosa-1(20),4(22),5,7(11),9,17(21),18-heptaen-12-one?
The canonical SMILES for (15S)-20-chloro-19-fluoro-15-methyl-3-propan-2-yl-16-oxa-3,6,8,9,13-pentazatetracyclo[15.3.1.14,8.07,11]docosa-1(20),4(22),5,7(11),9,17(21),18-heptaen-12-one is CC(C)N1Cc2cc(cc(F)c2Cl)O[C@@H](C)CNC(=O)c2cnn3cc1cnc23.
What is the InChIKey of (15S)-20-chloro-19-fluoro-15-methyl-3-propan-2-yl-16-oxa-3,6,8,9,13-pentazatetracyclo[15.3.1.14,8.07,11]docosa-1(20),4(22),5,7(11),9,17(21),18-heptaen-12-one?
The InChIKey is JHUWBOAVDAIILQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H21ClFN5O2/c1-11(2)26-9-13-4-15(5-17(22)18(13)21)29-12(3)6-24-20(28)16-8-25-27-10-14(26)7-23-19(16)27/h4-5,7-8,10-12H,6,9H2,1-3H3,(H,24,28)/t12-/m0/s1.
What are the key properties of (15S)-20-chloro-19-fluoro-15-methyl-3-propan-2-yl-16-oxa-3,6,8,9,13-pentazatetracyclo[15.3.1.14,8.07,11]docosa-1(20),4(22),5,7(11),9,17(21),18-heptaen-12-one?
(15S)-20-chloro-19-fluoro-15-methyl-3-propan-2-yl-16-oxa-3,6,8,9,13-pentazatetracyclo[15.3.1.14,8.07,11]docosa-1(20),4(22),5,7(11),9,17(21),18-heptaen-12-one has a molecular weight of 417.87 g/mol, XLogP of 3.45, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (15S)-20-chloro-19-fluoro-15-methyl-3-propan-2-yl-16-oxa-3,6,8,9,13-pentazatetracyclo[15.3.1.14,8.07,11]docosa-1(20),4(22),5,7(11),9,17(21),18-heptaen-12-one is sourced from PubChem (CID 155556300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).