3-(3-fluoro-4-methoxyphenyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]-9H-carbazole-1-carboxamide

C26H22FN3O4 — CID 66604817

IUPAC3-(3-fluoro-4-methoxyphenyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]-9H-carbazole-1-carboxamide
SMILESCOc1ccc(-c2cc(C(N)=O)c3[nH]c4ccc(C(=O)N5C[C@@H]6C[C@H]5CO6)cc4c3c2)cc1F
InChIInChI=1S/C26H22FN3O4/c1-33-23-5-3-13(9-21(23)27)15-7-19-18-6-14(26(32)30-11-17-10-16(30)12-34-17)2-4-22(18)29-24(19)20(8-15)25(28)31/h2-9,16-17,29H,10-12H2,1H3,(H2,28,31)/t16-,17-/m0/s1
InChIKeyGTXXIRMWYSJYSQ-IRXDYDNUSA-N
MW459.48 g/mol
LogP3.85
Rot. Bonds4

About 3-(3-fluoro-4-methoxyphenyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]-9H-carbazole-1-carboxamide

3-(3-fluoro-4-methoxyphenyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]-9H-carbazole-1-carboxamide (PubChem CID 66604817) has the molecular formula C26H22FN3O4 and a molecular weight of 459.48 g/mol. Its IUPAC name is 3-(3-fluoro-4-methoxyphenyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]-9H-carbazole-1-carboxamide.

Molecular Properties

Compound Name3-(3-fluoro-4-methoxyphenyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]-9H-carbazole-1-carboxamide
PubChem CID66604817
Molecular FormulaC26H22FN3O4
Molecular Weight459.48 g/mol
Exact Mass459.16
IUPAC Name3-(3-fluoro-4-methoxyphenyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]-9H-carbazole-1-carboxamide
SMILESCOc1ccc(-c2cc(C(N)=O)c3[nH]c4ccc(C(=O)N5C[C@@H]6C[C@H]5CO6)cc4c3c2)cc1F
InChIInChI=1S/C26H22FN3O4/c1-33-23-5-3-13(9-21(23)27)15-7-19-18-6-14(26(32)30-11-17-10-16(30)12-34-17)2-4-22(18)29-24(19)20(8-15)25(28)31/h2-9,16-17,29H,10-12H2,1H3,(H2,28,31)/t16-,17-/m0/s1
InChIKeyGTXXIRMWYSJYSQ-IRXDYDNUSA-N
XLogP3.85
TPSA97.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-fluoro-4-methoxyphenyl)-6-(4-hydroxypiperidine-1-carbonyl)-9H-carbazole-1-carboxamide
CID 66604954
3-(3-fluoro-4-methoxyphenyl)-7-[2-(hydroxymethyl)morpholine-4-carbonyl]-9H-carbazole-1-carboxamide
CID 66599529
6-N-(benzenesulfonyl)-3-(3-fluoro-4-methoxyphenyl)-9H-carbazole-1,6-dicarboxamide
CID 66604859
3-(3,4-dichlorophenyl)-6-[2-(hydroxymethyl)morpholine-4-carbonyl]-9H-carbazole-1-carboxamide
CID 66604875
7-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-(3-fluoro-4-methoxyphenyl)-5H-pyrido[3,2-b]indole-4-carboxamide
CID 66604281
3-(3,4-dichlorophenyl)-6-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-9H-carbazole-1-carboxamide
CID 66605845
3-(3,5-dichloro-4-methoxyphenyl)-7-(morpholine-4-carbonyl)-9H-carbazole-1-carboxamide
CID 66605846
2-(3-chloro-4-fluorophenyl)-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-5H-pyrido[3,2-b]indole-4-carboxamide
CID 66612487
3-(2-methoxyphenyl)-7-[4-(2-methylpropyl)piperidine-1-carbonyl]-9H-carbazole-1-carboxamide
CID 174744783
tert-butyl N-[1-[8-carbamoyl-6-(2-methoxyphenyl)-9H-carbazole-2-carbonyl]piperidin-4-yl]carbamate
CID 174644318
7-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]-3-(3-methoxyphenyl)-9H-carbazole-1-carboxamide
CID 66605279
7-(2,6-dimethylmorpholine-4-carbonyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-9H-carbazole-1-carboxamide
CID 90376698

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]-9H-carbazole-1-carboxamide?
The IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]-9H-carbazole-1-carboxamide (CID 66604817) is 3-(3-fluoro-4-methoxyphenyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]-9H-carbazole-1-carboxamide.
What is the SMILES notation for 3-(3-fluoro-4-methoxyphenyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]-9H-carbazole-1-carboxamide?
The canonical SMILES for 3-(3-fluoro-4-methoxyphenyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]-9H-carbazole-1-carboxamide is COc1ccc(-c2cc(C(N)=O)c3[nH]c4ccc(C(=O)N5C[C@@H]6C[C@H]5CO6)cc4c3c2)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methoxyphenyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]-9H-carbazole-1-carboxamide?
The InChIKey is GTXXIRMWYSJYSQ-IRXDYDNUSA-N. The full InChI is InChI=1S/C26H22FN3O4/c1-33-23-5-3-13(9-21(23)27)15-7-19-18-6-14(26(32)30-11-17-10-16(30)12-34-17)2-4-22(18)29-24(19)20(8-15)25(28)31/h2-9,16-17,29H,10-12H2,1H3,(H2,28,31)/t16-,17-/m0/s1.
What are the key properties of 3-(3-fluoro-4-methoxyphenyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]-9H-carbazole-1-carboxamide?
3-(3-fluoro-4-methoxyphenyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]-9H-carbazole-1-carboxamide has a molecular weight of 459.48 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methoxyphenyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]-9H-carbazole-1-carboxamide is sourced from PubChem (CID 66604817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).