(12S)-7-bromo-14-(2,2-dimethylpropyl)-12-[2-[4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidin-1-yl]-2-oxoethyl]-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one

C33H37BrFN5O3 — CID 143228091

IUPAC(12S)-7-bromo-14-(2,2-dimethylpropyl)-12-[2-[4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidin-1-yl]-2-oxoethyl]-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one
SMILESCC(C)(C)CN1Cc2c(cc(Br)c3[nH]ncc23)CC[C@@H](CC(=O)N2CCC(c3cc4cccc(F)c4[nH]c3=O)CC2)C1=O
InChIInChI=1S/C33H37BrFN5O3/c1-33(2,3)18-40-17-25-20(14-26(34)30-24(25)16-36-38-30)7-8-22(32(40)43)15-28(41)39-11-9-19(10-12-39)23-13-21-5-4-6-27(35)29(21)37-31(23)42/h4-6,13-14,16,19,22H,7-12,15,17-18H2,1-3H3,(H,36,38)(H,37,42)/t22-/m0/s1
InChIKeyMNUSKFXRRCPJCH-QFIPXVFZSA-N
MW650.59 g/mol
LogP6.04
Rot. Bonds4

About (12S)-7-bromo-14-(2,2-dimethylpropyl)-12-[2-[4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidin-1-yl]-2-oxoethyl]-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one

(12S)-7-bromo-14-(2,2-dimethylpropyl)-12-[2-[4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidin-1-yl]-2-oxoethyl]-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one (PubChem CID 143228091) has the molecular formula C33H37BrFN5O3 and a molecular weight of 650.59 g/mol. Its IUPAC name is (12S)-7-bromo-14-(2,2-dimethylpropyl)-12-[2-[4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidin-1-yl]-2-oxoethyl]-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one.

Molecular Properties

Compound Name(12S)-7-bromo-14-(2,2-dimethylpropyl)-12-[2-[4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidin-1-yl]-2-oxoethyl]-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one
PubChem CID143228091
Molecular FormulaC33H37BrFN5O3
Molecular Weight650.59 g/mol
Exact Mass649.21
IUPAC Name(12S)-7-bromo-14-(2,2-dimethylpropyl)-12-[2-[4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidin-1-yl]-2-oxoethyl]-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one
SMILESCC(C)(C)CN1Cc2c(cc(Br)c3[nH]ncc23)CC[C@@H](CC(=O)N2CCC(c3cc4cccc(F)c4[nH]c3=O)CC2)C1=O
InChIInChI=1S/C33H37BrFN5O3/c1-33(2,3)18-40-17-25-20(14-26(34)30-24(25)16-36-38-30)7-8-22(32(40)43)15-28(41)39-11-9-19(10-12-39)23-13-21-5-4-6-27(35)29(21)37-31(23)42/h4-6,13-14,16,19,22H,7-12,15,17-18H2,1-3H3,(H,36,38)(H,37,42)/t22-/m0/s1
InChIKeyMNUSKFXRRCPJCH-QFIPXVFZSA-N
XLogP6.04
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.59
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (12S)-7-bromo-14-(2,2-dimethylpropyl)-12-[2-[4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidin-1-yl]-2-oxoethyl]-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12S)-7-bromo-14-(2,2-dimethylpropyl)-12-[2-[4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidin-1-yl]-2-oxoethyl]-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one?
The IUPAC name of (12S)-7-bromo-14-(2,2-dimethylpropyl)-12-[2-[4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidin-1-yl]-2-oxoethyl]-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one (CID 143228091) is (12S)-7-bromo-14-(2,2-dimethylpropyl)-12-[2-[4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidin-1-yl]-2-oxoethyl]-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one.
What is the SMILES notation for (12S)-7-bromo-14-(2,2-dimethylpropyl)-12-[2-[4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidin-1-yl]-2-oxoethyl]-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one?
The canonical SMILES for (12S)-7-bromo-14-(2,2-dimethylpropyl)-12-[2-[4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidin-1-yl]-2-oxoethyl]-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one is CC(C)(C)CN1Cc2c(cc(Br)c3[nH]ncc23)CC[C@@H](CC(=O)N2CCC(c3cc4cccc(F)c4[nH]c3=O)CC2)C1=O.
What is the InChIKey of (12S)-7-bromo-14-(2,2-dimethylpropyl)-12-[2-[4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidin-1-yl]-2-oxoethyl]-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one?
The InChIKey is MNUSKFXRRCPJCH-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H37BrFN5O3/c1-33(2,3)18-40-17-25-20(14-26(34)30-24(25)16-36-38-30)7-8-22(32(40)43)15-28(41)39-11-9-19(10-12-39)23-13-21-5-4-6-27(35)29(21)37-31(23)42/h4-6,13-14,16,19,22H,7-12,15,17-18H2,1-3H3,(H,36,38)(H,37,42)/t22-/m0/s1.
What are the key properties of (12S)-7-bromo-14-(2,2-dimethylpropyl)-12-[2-[4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidin-1-yl]-2-oxoethyl]-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one?
(12S)-7-bromo-14-(2,2-dimethylpropyl)-12-[2-[4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidin-1-yl]-2-oxoethyl]-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one has a molecular weight of 650.59 g/mol, XLogP of 6.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-7-bromo-14-(2,2-dimethylpropyl)-12-[2-[4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidin-1-yl]-2-oxoethyl]-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one is sourced from PubChem (CID 143228091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).