(1S,9S)-11-[(2S)-2-(6-chloro-9H-carbazol-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C26H24ClN3O2 — CID 98139812

IUPAC(1S,9S)-11-[(2S)-2-(6-chloro-9H-carbazol-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESC[C@H](C(=O)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIInChI=1S/C26H24ClN3O2/c1-15(17-5-7-20-21-11-19(27)6-8-22(21)28-23(20)10-17)26(32)29-12-16-9-18(14-29)24-3-2-4-25(31)30(24)13-16/h2-8,10-11,15-16,18,28H,9,12-14H2,1H3/t15-,16-,18-/m0/s1
InChIKeyNLJKTOFSZHHYJC-BQFCYCMXSA-N
MW445.95 g/mol
LogP4.89
Rot. Bonds2

About (1S,9S)-11-[(2S)-2-(6-chloro-9H-carbazol-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9S)-11-[(2S)-2-(6-chloro-9H-carbazol-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 98139812) has the molecular formula C26H24ClN3O2 and a molecular weight of 445.95 g/mol. Its IUPAC name is (1S,9S)-11-[(2S)-2-(6-chloro-9H-carbazol-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9S)-11-[(2S)-2-(6-chloro-9H-carbazol-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID98139812
Molecular FormulaC26H24ClN3O2
Molecular Weight445.95 g/mol
Exact Mass445.16
IUPAC Name(1S,9S)-11-[(2S)-2-(6-chloro-9H-carbazol-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESC[C@H](C(=O)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIInChI=1S/C26H24ClN3O2/c1-15(17-5-7-20-21-11-19(27)6-8-22(21)28-23(20)10-17)26(32)29-12-16-9-18(14-29)24-3-2-4-25(31)30(24)13-16/h2-8,10-11,15-16,18,28H,9,12-14H2,1H3/t15-,16-,18-/m0/s1
InChIKeyNLJKTOFSZHHYJC-BQFCYCMXSA-N
XLogP4.89
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

11-[2-(6-chloro-9H-carbazol-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 73257354
[1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propan-2-yl]azanium chloride
CID 44661639
(1S,9R)-11-[(2S)-2-aminopropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 44667831
(1R,9S)-11-[(2R)-2-pyrrol-1-ylpropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 124939274
4-chloro-N-[(2R)-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propan-2-yl]benzenesulfonamide
CID 92919007
(2S)-2-(6-chloro-9H-carbazol-2-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 41111489
(2S)-2-(6-chloro-9H-carbazol-2-yl)propanoate
CID 6919166
(9S)-11-[(2R)-2-amino-4-methylpentanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 131664942
(1R,9S)-11-[2-(4-chlorophenyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99993018
(1S,9R)-11-[(2S)-2-amino-3-methylpentanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 44667928
(1R,9S)-11-[(2R)-2-amino-3-methylpentanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 133141901
(2S)-2-(6-chloro-9H-carbazol-2-yl)-N-cyclopropylpropanamide
CID 41062678

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-[(2S)-2-(6-chloro-9H-carbazol-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9S)-11-[(2S)-2-(6-chloro-9H-carbazol-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 98139812) is (1S,9S)-11-[(2S)-2-(6-chloro-9H-carbazol-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9S)-11-[(2S)-2-(6-chloro-9H-carbazol-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9S)-11-[(2S)-2-(6-chloro-9H-carbazol-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is C[C@H](C(=O)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)c1ccc2c(c1)[nH]c1ccc(Cl)cc12.
What is the InChIKey of (1S,9S)-11-[(2S)-2-(6-chloro-9H-carbazol-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is NLJKTOFSZHHYJC-BQFCYCMXSA-N. The full InChI is InChI=1S/C26H24ClN3O2/c1-15(17-5-7-20-21-11-19(27)6-8-22(21)28-23(20)10-17)26(32)29-12-16-9-18(14-29)24-3-2-4-25(31)30(24)13-16/h2-8,10-11,15-16,18,28H,9,12-14H2,1H3/t15-,16-,18-/m0/s1.
What are the key properties of (1S,9S)-11-[(2S)-2-(6-chloro-9H-carbazol-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9S)-11-[(2S)-2-(6-chloro-9H-carbazol-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 445.95 g/mol, XLogP of 4.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-[(2S)-2-(6-chloro-9H-carbazol-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 98139812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).