N-[2-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-2-oxoethyl]-1H-indole-2-carboxamide

C21H20FN3O3 — CID 138999721

IUPACN-[2-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-2-oxoethyl]-1H-indole-2-carboxamide
SMILESO=C(CNC(=O)c1cc2ccccc2[nH]1)NC1CCCOc2cc(F)ccc21
InChIInChI=1S/C21H20FN3O3/c22-14-7-8-15-17(6-3-9-28-19(15)11-14)25-20(26)12-23-21(27)18-10-13-4-1-2-5-16(13)24-18/h1-2,4-5,7-8,10-11,17,24H,3,6,9,12H2,(H,23,27)(H,25,26)
InChIKeyQHWADPFYCONHGF-UHFFFAOYSA-N
MW381.41 g/mol
LogP3.07
Rot. Bonds4

About N-[2-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-2-oxoethyl]-1H-indole-2-carboxamide

N-[2-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-2-oxoethyl]-1H-indole-2-carboxamide (PubChem CID 138999721) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is N-[2-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-2-oxoethyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-2-oxoethyl]-1H-indole-2-carboxamide
PubChem CID138999721
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC NameN-[2-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-2-oxoethyl]-1H-indole-2-carboxamide
SMILESO=C(CNC(=O)c1cc2ccccc2[nH]1)NC1CCCOc2cc(F)ccc21
InChIInChI=1S/C21H20FN3O3/c22-14-7-8-15-17(6-3-9-28-19(15)11-14)25-20(26)12-23-21(27)18-10-13-4-1-2-5-16(13)24-18/h1-2,4-5,7-8,10-11,17,24H,3,6,9,12H2,(H,23,27)(H,25,26)
InChIKeyQHWADPFYCONHGF-UHFFFAOYSA-N
XLogP3.07
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[2-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-2-oxoethyl]-1H-indole-2-carboxamide with MolForge

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Related Compounds

N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1H-indole-2-carboxamide
CID 9159432
N-(oxolan-2-ylmethyl)-1H-indole-2-carboxamide
CID 2964205
N-[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide
CID 99821061
4,4-difluoro-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrrolidine-2-carboxamide;hydrochloride
CID 120955480
4-cyano-2,6-difluoro-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)benzamide
CID 122138652
(2S,4S)-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-methylpiperidine-4-carboxamide
CID 120641361
1-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]urea
CID 97338167
N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-indole-2-carboxamide;hydrochloride
CID 141145124
N-[2-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-2-oxoethyl]-2-fluorobenzamide
CID 9047848
2-[cyclopropyl-[2-(1H-indole-2-carbonylamino)acetyl]amino]acetic acid
CID 119195154
2-ethyl-5-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]furan-3-carboxylic acid
CID 120822748
5-cyano-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-6-methylpyridine-2-carboxamide
CID 97259632

Frequently Asked Questions

What is the IUPAC name of N-[2-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-2-oxoethyl]-1H-indole-2-carboxamide?
The IUPAC name of N-[2-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-2-oxoethyl]-1H-indole-2-carboxamide (CID 138999721) is N-[2-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-2-oxoethyl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[2-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-2-oxoethyl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[2-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-2-oxoethyl]-1H-indole-2-carboxamide is O=C(CNC(=O)c1cc2ccccc2[nH]1)NC1CCCOc2cc(F)ccc21.
What is the InChIKey of N-[2-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-2-oxoethyl]-1H-indole-2-carboxamide?
The InChIKey is QHWADPFYCONHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3/c22-14-7-8-15-17(6-3-9-28-19(15)11-14)25-20(26)12-23-21(27)18-10-13-4-1-2-5-16(13)24-18/h1-2,4-5,7-8,10-11,17,24H,3,6,9,12H2,(H,23,27)(H,25,26).
What are the key properties of N-[2-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-2-oxoethyl]-1H-indole-2-carboxamide?
N-[2-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-2-oxoethyl]-1H-indole-2-carboxamide has a molecular weight of 381.41 g/mol, XLogP of 3.07, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-2-oxoethyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 138999721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).