(3R,4S,7S)-3-chloro-4-[3-(8-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-4,5,6,7,8,9-hexahydro-3H-carbazole-1-carboxamide

C31H30ClFN4O4 — CID 163561156

IUPAC(3R,4S,7S)-3-chloro-4-[3-(8-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-4,5,6,7,8,9-hexahydro-3H-carbazole-1-carboxamide
SMILESCc1c([C@H]2c3c([nH]c4c3CC[C@H](C(C)(C)O)C4)C(C(N)=O)=C[C@H]2Cl)cccc1-n1c(=O)[nH]c2c(F)cccc2c1=O
InChIInChI=1S/C31H30ClFN4O4/c1-14-16(6-5-9-23(14)37-29(39)18-7-4-8-21(33)26(18)36-30(37)40)24-20(32)13-19(28(34)38)27-25(24)17-11-10-15(31(2,3)41)12-22(17)35-27/h4-9,13,15,20,24,35,41H,10-12H2,1-3H3,(H2,34,38)(H,36,40)/t15-,20+,24+/m0/s1
InChIKeyFRHZJZBFUFIHMU-PFTWBPNJSA-N
MW577.06 g/mol
LogP3.95
Rot. Bonds4

About (3R,4S,7S)-3-chloro-4-[3-(8-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-4,5,6,7,8,9-hexahydro-3H-carbazole-1-carboxamide

(3R,4S,7S)-3-chloro-4-[3-(8-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-4,5,6,7,8,9-hexahydro-3H-carbazole-1-carboxamide (PubChem CID 163561156) has the molecular formula C31H30ClFN4O4 and a molecular weight of 577.06 g/mol. Its IUPAC name is (3R,4S,7S)-3-chloro-4-[3-(8-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-4,5,6,7,8,9-hexahydro-3H-carbazole-1-carboxamide.

Molecular Properties

Compound Name(3R,4S,7S)-3-chloro-4-[3-(8-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-4,5,6,7,8,9-hexahydro-3H-carbazole-1-carboxamide
PubChem CID163561156
Molecular FormulaC31H30ClFN4O4
Molecular Weight577.06 g/mol
Exact Mass576.19
IUPAC Name(3R,4S,7S)-3-chloro-4-[3-(8-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-4,5,6,7,8,9-hexahydro-3H-carbazole-1-carboxamide
SMILESCc1c([C@H]2c3c([nH]c4c3CC[C@H](C(C)(C)O)C4)C(C(N)=O)=C[C@H]2Cl)cccc1-n1c(=O)[nH]c2c(F)cccc2c1=O
InChIInChI=1S/C31H30ClFN4O4/c1-14-16(6-5-9-23(14)37-29(39)18-7-4-8-21(33)26(18)36-30(37)40)24-20(32)13-19(28(34)38)27-25(24)17-11-10-15(31(2,3)41)12-22(17)35-27/h4-9,13,15,20,24,35,41H,10-12H2,1-3H3,(H2,34,38)(H,36,40)/t15-,20+,24+/m0/s1
InChIKeyFRHZJZBFUFIHMU-PFTWBPNJSA-N
XLogP3.95
TPSA133.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.06
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (3R,4S,7S)-3-chloro-4-[3-(8-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-4,5,6,7,8,9-hexahydro-3H-carbazole-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,7S)-3-chloro-4-[3-(8-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-4,5,6,7,8,9-hexahydro-3H-carbazole-1-carboxamide?
The IUPAC name of (3R,4S,7S)-3-chloro-4-[3-(8-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-4,5,6,7,8,9-hexahydro-3H-carbazole-1-carboxamide (CID 163561156) is (3R,4S,7S)-3-chloro-4-[3-(8-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-4,5,6,7,8,9-hexahydro-3H-carbazole-1-carboxamide.
What is the SMILES notation for (3R,4S,7S)-3-chloro-4-[3-(8-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-4,5,6,7,8,9-hexahydro-3H-carbazole-1-carboxamide?
The canonical SMILES for (3R,4S,7S)-3-chloro-4-[3-(8-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-4,5,6,7,8,9-hexahydro-3H-carbazole-1-carboxamide is Cc1c([C@H]2c3c([nH]c4c3CC[C@H](C(C)(C)O)C4)C(C(N)=O)=C[C@H]2Cl)cccc1-n1c(=O)[nH]c2c(F)cccc2c1=O.
What is the InChIKey of (3R,4S,7S)-3-chloro-4-[3-(8-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-4,5,6,7,8,9-hexahydro-3H-carbazole-1-carboxamide?
The InChIKey is FRHZJZBFUFIHMU-PFTWBPNJSA-N. The full InChI is InChI=1S/C31H30ClFN4O4/c1-14-16(6-5-9-23(14)37-29(39)18-7-4-8-21(33)26(18)36-30(37)40)24-20(32)13-19(28(34)38)27-25(24)17-11-10-15(31(2,3)41)12-22(17)35-27/h4-9,13,15,20,24,35,41H,10-12H2,1-3H3,(H2,34,38)(H,36,40)/t15-,20+,24+/m0/s1.
What are the key properties of (3R,4S,7S)-3-chloro-4-[3-(8-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-4,5,6,7,8,9-hexahydro-3H-carbazole-1-carboxamide?
(3R,4S,7S)-3-chloro-4-[3-(8-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-4,5,6,7,8,9-hexahydro-3H-carbazole-1-carboxamide has a molecular weight of 577.06 g/mol, XLogP of 3.95, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,7S)-3-chloro-4-[3-(8-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-4,5,6,7,8,9-hexahydro-3H-carbazole-1-carboxamide is sourced from PubChem (CID 163561156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).