N-[(1S)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-3,4-dimethyl-2-(tetrazol-1-yl)benzamide

C22H21FN6O — CID 97497045

IUPACN-[(1S)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-3,4-dimethyl-2-(tetrazol-1-yl)benzamide
SMILESCc1ccc(C(=O)N[C@H]2CCCc3c2[nH]c2ccc(F)cc32)c(-n2cnnn2)c1C
InChIInChI=1S/C22H21FN6O/c1-12-6-8-16(21(13(12)2)29-11-24-27-28-29)22(30)26-19-5-3-4-15-17-10-14(23)7-9-18(17)25-20(15)19/h6-11,19,25H,3-5H2,1-2H3,(H,26,30)/t19-/m0/s1
InChIKeyPQJNOHXWQXTKIF-IBGZPJMESA-N
MW404.45 g/mol
LogP3.71
Rot. Bonds3

About N-[(1S)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-3,4-dimethyl-2-(tetrazol-1-yl)benzamide

N-[(1S)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-3,4-dimethyl-2-(tetrazol-1-yl)benzamide (PubChem CID 97497045) has the molecular formula C22H21FN6O and a molecular weight of 404.45 g/mol. Its IUPAC name is N-[(1S)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-3,4-dimethyl-2-(tetrazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(1S)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-3,4-dimethyl-2-(tetrazol-1-yl)benzamide
PubChem CID97497045
Molecular FormulaC22H21FN6O
Molecular Weight404.45 g/mol
Exact Mass404.18
IUPAC NameN-[(1S)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-3,4-dimethyl-2-(tetrazol-1-yl)benzamide
SMILESCc1ccc(C(=O)N[C@H]2CCCc3c2[nH]c2ccc(F)cc32)c(-n2cnnn2)c1C
InChIInChI=1S/C22H21FN6O/c1-12-6-8-16(21(13(12)2)29-11-24-27-28-29)22(30)26-19-5-3-4-15-17-10-14(23)7-9-18(17)25-20(15)19/h6-11,19,25H,3-5H2,1-2H3,(H,26,30)/t19-/m0/s1
InChIKeyPQJNOHXWQXTKIF-IBGZPJMESA-N
XLogP3.71
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-3,4-dimethyl-2-(tetrazol-1-yl)benzamide
CID 97497044
N-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-2-(tetrazol-1-yl)benzamide
CID 75490473
N-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-2-(tetrazol-1-yl)benzamide
CID 97496892
N-[(1S)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]pyridine-4-carboxamide
CID 97426241
N-(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl)thiophene-2-carboxamide
CID 71828780
N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-(tetrazol-1-yl)benzamide
CID 91820905
N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethyl-2-(tetrazol-1-yl)benzamide
CID 96556851
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(1S)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetamide
CID 97425995
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(1S)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]propanamide
CID 97425971
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3,4-dimethyl-2-(tetrazol-1-yl)benzamide
CID 56763137
N-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-1-(tetrazol-1-yl)cyclohexane-1-carboxamide
CID 97489596
1-methyl-2-oxo-N-(2,3,4,9-tetrahydro-1H-carbazol-1-yl)quinoline-4-carboxamide
CID 75489945

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-3,4-dimethyl-2-(tetrazol-1-yl)benzamide?
The IUPAC name of N-[(1S)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-3,4-dimethyl-2-(tetrazol-1-yl)benzamide (CID 97497045) is N-[(1S)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-3,4-dimethyl-2-(tetrazol-1-yl)benzamide.
What is the SMILES notation for N-[(1S)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-3,4-dimethyl-2-(tetrazol-1-yl)benzamide?
The canonical SMILES for N-[(1S)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-3,4-dimethyl-2-(tetrazol-1-yl)benzamide is Cc1ccc(C(=O)N[C@H]2CCCc3c2[nH]c2ccc(F)cc32)c(-n2cnnn2)c1C.
What is the InChIKey of N-[(1S)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-3,4-dimethyl-2-(tetrazol-1-yl)benzamide?
The InChIKey is PQJNOHXWQXTKIF-IBGZPJMESA-N. The full InChI is InChI=1S/C22H21FN6O/c1-12-6-8-16(21(13(12)2)29-11-24-27-28-29)22(30)26-19-5-3-4-15-17-10-14(23)7-9-18(17)25-20(15)19/h6-11,19,25H,3-5H2,1-2H3,(H,26,30)/t19-/m0/s1.
What are the key properties of N-[(1S)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-3,4-dimethyl-2-(tetrazol-1-yl)benzamide?
N-[(1S)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-3,4-dimethyl-2-(tetrazol-1-yl)benzamide has a molecular weight of 404.45 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-3,4-dimethyl-2-(tetrazol-1-yl)benzamide is sourced from PubChem (CID 97497045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).