(2S)-2-amino-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide

C27H24N6O3 — CID 90060606

IUPAC(2S)-2-amino-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide
SMILESC[C@H](N)C(=O)N[C@H]1COc2ccccc2N(Cc2cccc3c2cnn3-c2ccccc2C#N)C1=O
InChIInChI=1S/C27H24N6O3/c1-17(29)26(34)31-21-16-36-25-12-5-4-10-24(25)32(27(21)35)15-19-8-6-11-23-20(19)14-30-33(23)22-9-3-2-7-18(22)13-28/h2-12,14,17,21H,15-16,29H2,1H3,(H,31,34)/t17-,21-/m0/s1
InChIKeyWKHYVISBSHMTKP-UWJYYQICSA-N
MW480.53 g/mol
LogP2.65
Rot. Bonds5

About (2S)-2-amino-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide

(2S)-2-amino-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide (PubChem CID 90060606) has the molecular formula C27H24N6O3 and a molecular weight of 480.53 g/mol. Its IUPAC name is (2S)-2-amino-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide
PubChem CID90060606
Molecular FormulaC27H24N6O3
Molecular Weight480.53 g/mol
Exact Mass480.19
IUPAC Name(2S)-2-amino-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide
SMILESC[C@H](N)C(=O)N[C@H]1COc2ccccc2N(Cc2cccc3c2cnn3-c2ccccc2C#N)C1=O
InChIInChI=1S/C27H24N6O3/c1-17(29)26(34)31-21-16-36-25-12-5-4-10-24(25)32(27(21)35)15-19-8-6-11-23-20(19)14-30-33(23)22-9-3-2-7-18(22)13-28/h2-12,14,17,21H,15-16,29H2,1H3,(H,31,34)/t17-,21-/m0/s1
InChIKeyWKHYVISBSHMTKP-UWJYYQICSA-N
XLogP2.65
TPSA126.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenyl-propan-2-yl]-3-methoxy-propanamide
CID 25014204
(2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 73356962
(S)-N-((S)-5-((2-Chloro-1-(2-cyanophenyl)-1H-indol-3-yl)methyl)-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]oxazepin-3-yl)-2-(methylamino)propanamide
CID 73055137
(2S)-N-[(3S)-8-cyano-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide
CID 73056597
(2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(2-hydroxyethylamino)propanamide
CID 90060578
(2S)-N-[(3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide
CID 90060641
(2S)-N-[(3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-4-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide
CID 90060642
(2S)-N-[(2S,3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-4-yl]methyl]-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide
CID 90060662
(2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide
CID 90060670
(2S)-N-[(3S)-5-[[1-(2-cyanophenyl)-6-fluoroindazol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(ethylamino)propanamide
CID 90060671
3-cyano-4-[4-[[(2S,3S)-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]indazol-1-yl]benzoic acid
CID 90060674
(2S)-N-[(2S,3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-4-yl]methyl]-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(ethylamino)propanamide
CID 90060675

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide?
The IUPAC name of (2S)-2-amino-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide (CID 90060606) is (2S)-2-amino-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide is C[C@H](N)C(=O)N[C@H]1COc2ccccc2N(Cc2cccc3c2cnn3-c2ccccc2C#N)C1=O.
What is the InChIKey of (2S)-2-amino-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide?
The InChIKey is WKHYVISBSHMTKP-UWJYYQICSA-N. The full InChI is InChI=1S/C27H24N6O3/c1-17(29)26(34)31-21-16-36-25-12-5-4-10-24(25)32(27(21)35)15-19-8-6-11-23-20(19)14-30-33(23)22-9-3-2-7-18(22)13-28/h2-12,14,17,21H,15-16,29H2,1H3,(H,31,34)/t17-,21-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide?
(2S)-2-amino-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide has a molecular weight of 480.53 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide is sourced from PubChem (CID 90060606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).