tert-butyl (7R)-12-chloro-11-fluoro-15-(2-methyl-4-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

C26H30ClFN6O4 — CID 164840017

IUPACtert-butyl (7R)-12-chloro-11-fluoro-15-(2-methyl-4-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
SMILESCc1nccc(C(C)C)c1-n1c(=O)nc2c3c(c(F)c(Cl)nc31)OC[C@H]1CN(C(=O)OC(C)(C)C)CCN21
InChIInChI=1S/C26H30ClFN6O4/c1-13(2)16-7-8-29-14(3)19(16)34-23-17-20(18(28)21(27)30-23)37-12-15-11-32(25(36)38-26(4,5)6)9-10-33(15)22(17)31-24(34)35/h7-8,13,15H,9-12H2,1-6H3/t15-/m1/s1
InChIKeyFIVMAGOXFKEWMK-OAHLLOKOSA-N
MW545.02 g/mol
LogP4.22
Rot. Bonds2

About tert-butyl (7R)-12-chloro-11-fluoro-15-(2-methyl-4-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)-12-chloro-11-fluoro-15-(2-methyl-4-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 164840017) has the molecular formula C26H30ClFN6O4 and a molecular weight of 545.02 g/mol. Its IUPAC name is tert-butyl (7R)-12-chloro-11-fluoro-15-(2-methyl-4-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)-12-chloro-11-fluoro-15-(2-methyl-4-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 CID164840017
Molecular FormulaC26H30ClFN6O4
Molecular Weight545.02 g/mol
Exact Mass544.20
IUPAC Nametert-butyl (7R)-12-chloro-11-fluoro-15-(2-methyl-4-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
SMILESCc1nccc(C(C)C)c1-n1c(=O)nc2c3c(c(F)c(Cl)nc31)OC[C@H]1CN(C(=O)OC(C)(C)C)CCN21
InChIInChI=1S/C26H30ClFN6O4/c1-13(2)16-7-8-29-14(3)19(16)34-23-17-20(18(28)21(27)30-23)37-12-15-11-32(25(36)38-26(4,5)6)9-10-33(15)22(17)31-24(34)35/h7-8,13,15H,9-12H2,1-6H3/t15-/m1/s1
InChIKeyFIVMAGOXFKEWMK-OAHLLOKOSA-N
XLogP4.22
TPSA102.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.02
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl (7R)-12-chloro-11-fluoro-15-(2-methyl-4-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

Tert-butyl 4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-(hydroxymethyl)piperazine-1-carboxylate
CID 155345106
Tert-butyl 4-[7-chloro-6-fluoro-1-(4-methoxy-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 156295459
tert-butyl (3S)-4-[7-chloro-6-fluoro-1-(4-methoxy-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 156295460
(3S)-4-[7-chloro-6-fluoro-1-(4-methoxy-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 156295577
4-[7-Chloro-6-fluoro-1-(4-methoxy-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 156295578
tert-butyl (3S)-4-[1-[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 156678327
tert-butyl (2R,5S)-4-[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-chloro-3-pyridinyl]-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 156678339
tert-butyl (2R,5S)-4-[1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-propan-2-yl-3-pyridinyl]-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 156678358
7-chloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-6-fluoro-1-(2-propan-2-yl-4-propoxy-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 157650457
7-chloro-6-fluoro-1-(4-methoxy-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methylpiperidin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 158107250
Tert-butyl 4-[6,7-dichloro-1-[4-(2,2-difluorobutoxy)-2-propan-2-yl-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 160877275
tert-butyl (2R,5S)-4-[7-chloro-6-fluoro-2-oxo-1-(2-propan-2-yl-4-propoxy-3-pyridinyl)pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 160927907

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7R)-12-chloro-11-fluoro-15-(2-methyl-4-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)-12-chloro-11-fluoro-15-(2-methyl-4-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 164840017) is tert-butyl (7R)-12-chloro-11-fluoro-15-(2-methyl-4-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)-12-chloro-11-fluoro-15-(2-methyl-4-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)-12-chloro-11-fluoro-15-(2-methyl-4-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 Cc1nccc(C(C)C)c1-n1c(=O)nc2c3c(c(F)c(Cl)nc31)OC[C@H]1CN(C(=O)OC(C)(C)C)CCN21.
What is the InChIKey of tert-butyl (7R)-12-chloro-11-fluoro-15-(2-methyl-4-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 FIVMAGOXFKEWMK-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H30ClFN6O4/c1-13(2)16-7-8-29-14(3)19(16)34-23-17-20(18(28)21(27)30-23)37-12-15-11-32(25(36)38-26(4,5)6)9-10-33(15)22(17)31-24(34)35/h7-8,13,15H,9-12H2,1-6H3/t15-/m1/s1.
What are the key properties of tert-butyl (7R)-12-chloro-11-fluoro-15-(2-methyl-4-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)-12-chloro-11-fluoro-15-(2-methyl-4-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 545.02 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7R)-12-chloro-11-fluoro-15-(2-methyl-4-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 164840017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).