(2S)-N-[7-(cyclopropylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-5-yl]-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]-3-methylbutanamide

C31H33F2N3O3 — CID 10196311

IUPAC(2S)-N-[7-(cyclopropylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-5-yl]-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]-3-methylbutanamide
SMILESCC(C)[C@H](NC[C@@H](O)c1cc(F)cc(F)c1)C(=O)NN1C(=O)C(CC2CC2)c2ccccc2-c2ccccc21
InChIInChI=1S/C31H33F2N3O3/c1-18(2)29(34-17-28(37)20-14-21(32)16-22(33)15-20)30(38)35-36-27-10-6-5-9-25(27)23-7-3-4-8-24(23)26(31(36)39)13-19-11-12-19/h3-10,14-16,18-19,26,28-29,34,37H,11-13,17H2,1-2H3,(H,35,38)/t26?,28-,29+/m1/s1
InChIKeyHFTKGCINHWFPCF-OBSIMHGTSA-N
MW533.62 g/mol
LogP5.24
Rot. Bonds9

About (2S)-N-[7-(cyclopropylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-5-yl]-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]-3-methylbutanamide

(2S)-N-[7-(cyclopropylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-5-yl]-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]-3-methylbutanamide (PubChem CID 10196311) has the molecular formula C31H33F2N3O3 and a molecular weight of 533.62 g/mol. Its IUPAC name is (2S)-N-[7-(cyclopropylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-5-yl]-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[7-(cyclopropylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-5-yl]-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]-3-methylbutanamide
PubChem CID10196311
Molecular FormulaC31H33F2N3O3
Molecular Weight533.62 g/mol
Exact Mass533.25
IUPAC Name(2S)-N-[7-(cyclopropylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-5-yl]-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]-3-methylbutanamide
SMILESCC(C)[C@H](NC[C@@H](O)c1cc(F)cc(F)c1)C(=O)NN1C(=O)C(CC2CC2)c2ccccc2-c2ccccc21
InChIInChI=1S/C31H33F2N3O3/c1-18(2)29(34-17-28(37)20-14-21(32)16-22(33)15-20)30(38)35-36-27-10-6-5-9-25(27)23-7-3-4-8-24(23)26(31(36)39)13-19-11-12-19/h3-10,14-16,18-19,26,28-29,34,37H,11-13,17H2,1-2H3,(H,35,38)/t26?,28-,29+/m1/s1
InChIKeyHFTKGCINHWFPCF-OBSIMHGTSA-N
XLogP5.24
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.62
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[7-(cyclopropylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-5-yl]-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]-3-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[7-(cyclopropylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-5-yl]-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]-3-methylbutanamide?
The IUPAC name of (2S)-N-[7-(cyclopropylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-5-yl]-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]-3-methylbutanamide (CID 10196311) is (2S)-N-[7-(cyclopropylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-5-yl]-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[7-(cyclopropylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-5-yl]-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]-3-methylbutanamide?
The canonical SMILES for (2S)-N-[7-(cyclopropylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-5-yl]-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]-3-methylbutanamide is CC(C)[C@H](NC[C@@H](O)c1cc(F)cc(F)c1)C(=O)NN1C(=O)C(CC2CC2)c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-N-[7-(cyclopropylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-5-yl]-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]-3-methylbutanamide?
The InChIKey is HFTKGCINHWFPCF-OBSIMHGTSA-N. The full InChI is InChI=1S/C31H33F2N3O3/c1-18(2)29(34-17-28(37)20-14-21(32)16-22(33)15-20)30(38)35-36-27-10-6-5-9-25(27)23-7-3-4-8-24(23)26(31(36)39)13-19-11-12-19/h3-10,14-16,18-19,26,28-29,34,37H,11-13,17H2,1-2H3,(H,35,38)/t26?,28-,29+/m1/s1.
What are the key properties of (2S)-N-[7-(cyclopropylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-5-yl]-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]-3-methylbutanamide?
(2S)-N-[7-(cyclopropylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-5-yl]-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]-3-methylbutanamide has a molecular weight of 533.62 g/mol, XLogP of 5.24, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[7-(cyclopropylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-5-yl]-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]-3-methylbutanamide is sourced from PubChem (CID 10196311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).