(7S)-11-chloro-12-(5-methyl-1H-indazol-4-yl)-15-(2-propan-2-ylphenyl)-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one

C31H30ClN5O2 — CID 167589682

IUPAC(7S)-11-chloro-12-(5-methyl-1H-indazol-4-yl)-15-(2-propan-2-ylphenyl)-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
SMILESCc1ccc2[nH]ncc2c1-c1cc2c3c(nc(=O)n2-c2ccccc2C(C)C)N2CCCC[C@H]2COc3c1Cl
InChIInChI=1S/C31H30ClN5O2/c1-17(2)20-9-4-5-10-24(20)37-25-14-21(26-18(3)11-12-23-22(26)15-33-35-23)28(32)29-27(25)30(34-31(37)38)36-13-7-6-8-19(36)16-39-29/h4-5,9-12,14-15,17,19H,6-8,13,16H2,1-3H3,(H,33,35)/t19-/m0/s1
InChIKeyUCFALGBTBYAOKM-IBGZPJMESA-N
MW540.07 g/mol
LogP6.77
Rot. Bonds3

About (7S)-11-chloro-12-(5-methyl-1H-indazol-4-yl)-15-(2-propan-2-ylphenyl)-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one

(7S)-11-chloro-12-(5-methyl-1H-indazol-4-yl)-15-(2-propan-2-ylphenyl)-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one (PubChem CID 167589682) has the molecular formula C31H30ClN5O2 and a molecular weight of 540.07 g/mol. Its IUPAC name is (7S)-11-chloro-12-(5-methyl-1H-indazol-4-yl)-15-(2-propan-2-ylphenyl)-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one.

Molecular Properties

Compound Name(7S)-11-chloro-12-(5-methyl-1H-indazol-4-yl)-15-(2-propan-2-ylphenyl)-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
PubChem CID167589682
Molecular FormulaC31H30ClN5O2
Molecular Weight540.07 g/mol
Exact Mass539.21
IUPAC Name(7S)-11-chloro-12-(5-methyl-1H-indazol-4-yl)-15-(2-propan-2-ylphenyl)-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
SMILESCc1ccc2[nH]ncc2c1-c1cc2c3c(nc(=O)n2-c2ccccc2C(C)C)N2CCCC[C@H]2COc3c1Cl
InChIInChI=1S/C31H30ClN5O2/c1-17(2)20-9-4-5-10-24(20)37-25-14-21(26-18(3)11-12-23-22(26)15-33-35-23)28(32)29-27(25)30(34-31(37)38)36-13-7-6-8-19(36)16-39-29/h4-5,9-12,14-15,17,19H,6-8,13,16H2,1-3H3,(H,33,35)/t19-/m0/s1
InChIKeyUCFALGBTBYAOKM-IBGZPJMESA-N
XLogP6.77
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.07
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (7S)-11-chloro-12-(5-methyl-1H-indazol-4-yl)-15-(2-propan-2-ylphenyl)-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-11-chloro-12-(5-methyl-1H-indazol-4-yl)-15-(2-propan-2-ylphenyl)-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?
The IUPAC name of (7S)-11-chloro-12-(5-methyl-1H-indazol-4-yl)-15-(2-propan-2-ylphenyl)-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one (CID 167589682) is (7S)-11-chloro-12-(5-methyl-1H-indazol-4-yl)-15-(2-propan-2-ylphenyl)-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one.
What is the SMILES notation for (7S)-11-chloro-12-(5-methyl-1H-indazol-4-yl)-15-(2-propan-2-ylphenyl)-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?
The canonical SMILES for (7S)-11-chloro-12-(5-methyl-1H-indazol-4-yl)-15-(2-propan-2-ylphenyl)-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one is Cc1ccc2[nH]ncc2c1-c1cc2c3c(nc(=O)n2-c2ccccc2C(C)C)N2CCCC[C@H]2COc3c1Cl.
What is the InChIKey of (7S)-11-chloro-12-(5-methyl-1H-indazol-4-yl)-15-(2-propan-2-ylphenyl)-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?
The InChIKey is UCFALGBTBYAOKM-IBGZPJMESA-N. The full InChI is InChI=1S/C31H30ClN5O2/c1-17(2)20-9-4-5-10-24(20)37-25-14-21(26-18(3)11-12-23-22(26)15-33-35-23)28(32)29-27(25)30(34-31(37)38)36-13-7-6-8-19(36)16-39-29/h4-5,9-12,14-15,17,19H,6-8,13,16H2,1-3H3,(H,33,35)/t19-/m0/s1.
What are the key properties of (7S)-11-chloro-12-(5-methyl-1H-indazol-4-yl)-15-(2-propan-2-ylphenyl)-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?
(7S)-11-chloro-12-(5-methyl-1H-indazol-4-yl)-15-(2-propan-2-ylphenyl)-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one has a molecular weight of 540.07 g/mol, XLogP of 6.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-11-chloro-12-(5-methyl-1H-indazol-4-yl)-15-(2-propan-2-ylphenyl)-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one is sourced from PubChem (CID 167589682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).