3-(3-fluoro-4-methoxyphenyl)-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-9H-carbazole-1-carboxamide

C27H25FN4O3 — CID 66599528

IUPAC3-(3-fluoro-4-methoxyphenyl)-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-9H-carbazole-1-carboxamide
SMILESCOc1ccc(-c2cc(C(N)=O)c3[nH]c4cc(C(=O)N5C[C@@H]6C[C@H]5CN6C)ccc4c3c2)cc1F
InChIInChI=1S/C27H25FN4O3/c1-31-12-18-11-17(31)13-32(18)27(34)15-3-5-19-20-7-16(14-4-6-24(35-2)22(28)9-14)8-21(26(29)33)25(20)30-23(19)10-15/h3-10,17-18,30H,11-13H2,1-2H3,(H2,29,33)/t17-,18-/m0/s1
InChIKeyVVQAQMMWIBBIIU-ROUUACIJSA-N
MW472.52 g/mol
LogP3.76
Rot. Bonds4

About 3-(3-fluoro-4-methoxyphenyl)-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-9H-carbazole-1-carboxamide

3-(3-fluoro-4-methoxyphenyl)-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-9H-carbazole-1-carboxamide (PubChem CID 66599528) has the molecular formula C27H25FN4O3 and a molecular weight of 472.52 g/mol. Its IUPAC name is 3-(3-fluoro-4-methoxyphenyl)-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-9H-carbazole-1-carboxamide.

Molecular Properties

Compound Name3-(3-fluoro-4-methoxyphenyl)-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-9H-carbazole-1-carboxamide
PubChem CID66599528
Molecular FormulaC27H25FN4O3
Molecular Weight472.52 g/mol
Exact Mass472.19
IUPAC Name3-(3-fluoro-4-methoxyphenyl)-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-9H-carbazole-1-carboxamide
SMILESCOc1ccc(-c2cc(C(N)=O)c3[nH]c4cc(C(=O)N5C[C@@H]6C[C@H]5CN6C)ccc4c3c2)cc1F
InChIInChI=1S/C27H25FN4O3/c1-31-12-18-11-17(31)13-32(18)27(34)15-3-5-19-20-7-16(14-4-6-24(35-2)22(28)9-14)8-21(26(29)33)25(20)30-23(19)10-15/h3-10,17-18,30H,11-13H2,1-2H3,(H2,29,33)/t17-,18-/m0/s1
InChIKeyVVQAQMMWIBBIIU-ROUUACIJSA-N
XLogP3.76
TPSA91.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-9H-carbazole-1-carboxamide?
The IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-9H-carbazole-1-carboxamide (CID 66599528) is 3-(3-fluoro-4-methoxyphenyl)-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-9H-carbazole-1-carboxamide.
What is the SMILES notation for 3-(3-fluoro-4-methoxyphenyl)-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-9H-carbazole-1-carboxamide?
The canonical SMILES for 3-(3-fluoro-4-methoxyphenyl)-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-9H-carbazole-1-carboxamide is COc1ccc(-c2cc(C(N)=O)c3[nH]c4cc(C(=O)N5C[C@@H]6C[C@H]5CN6C)ccc4c3c2)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methoxyphenyl)-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-9H-carbazole-1-carboxamide?
The InChIKey is VVQAQMMWIBBIIU-ROUUACIJSA-N. The full InChI is InChI=1S/C27H25FN4O3/c1-31-12-18-11-17(31)13-32(18)27(34)15-3-5-19-20-7-16(14-4-6-24(35-2)22(28)9-14)8-21(26(29)33)25(20)30-23(19)10-15/h3-10,17-18,30H,11-13H2,1-2H3,(H2,29,33)/t17-,18-/m0/s1.
What are the key properties of 3-(3-fluoro-4-methoxyphenyl)-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-9H-carbazole-1-carboxamide?
3-(3-fluoro-4-methoxyphenyl)-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-9H-carbazole-1-carboxamide has a molecular weight of 472.52 g/mol, XLogP of 3.76, 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)-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-9H-carbazole-1-carboxamide is sourced from PubChem (CID 66599528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).