N-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-4-(5-oxo-1H-1,2,4-triazol-4-yl)benzamide

C30H26ClFN6O5 — CID 126568241

IUPACN-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-4-(5-oxo-1H-1,2,4-triazol-4-yl)benzamide
SMILESO=C1Nc2ccc(Cl)c(F)c2[C@@]2(CCCN(C(=O)[C@H](Cc3ccccc3)NC(=O)c3ccc(-n4cn[nH]c4=O)cc3)C2)O1
InChIInChI=1S/C30H26ClFN6O5/c31-21-11-12-22-24(25(21)32)30(43-29(42)35-22)13-4-14-37(16-30)27(40)23(15-18-5-2-1-3-6-18)34-26(39)19-7-9-20(10-8-19)38-17-33-36-28(38)41/h1-3,5-12,17,23H,4,13-16H2,(H,34,39)(H,35,42)(H,36,41)/t23-,30-/m0/s1
InChIKeyRAVGIQZMABHQKB-JHOBJCJYSA-N
MW605.03 g/mol
LogP3.77
Rot. Bonds6

About N-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-4-(5-oxo-1H-1,2,4-triazol-4-yl)benzamide

N-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-4-(5-oxo-1H-1,2,4-triazol-4-yl)benzamide (PubChem CID 126568241) has the molecular formula C30H26ClFN6O5 and a molecular weight of 605.03 g/mol. Its IUPAC name is N-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-4-(5-oxo-1H-1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-4-(5-oxo-1H-1,2,4-triazol-4-yl)benzamide
PubChem CID126568241
Molecular FormulaC30H26ClFN6O5
Molecular Weight605.03 g/mol
Exact Mass604.16
IUPAC NameN-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-4-(5-oxo-1H-1,2,4-triazol-4-yl)benzamide
SMILESO=C1Nc2ccc(Cl)c(F)c2[C@@]2(CCCN(C(=O)[C@H](Cc3ccccc3)NC(=O)c3ccc(-n4cn[nH]c4=O)cc3)C2)O1
InChIInChI=1S/C30H26ClFN6O5/c31-21-11-12-22-24(25(21)32)30(43-29(42)35-22)13-4-14-37(16-30)27(40)23(15-18-5-2-1-3-6-18)34-26(39)19-7-9-20(10-8-19)38-17-33-36-28(38)41/h1-3,5-12,17,23H,4,13-16H2,(H,34,39)(H,35,42)(H,36,41)/t23-,30-/m0/s1
InChIKeyRAVGIQZMABHQKB-JHOBJCJYSA-N
XLogP3.77
TPSA138.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.03
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-4-(5-oxo-1H-1,2,4-triazol-4-yl)benzamide with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl N-[4-[[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate
CID 155045213
[4-[[1-[(4R)-6-cyclopropyl-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamic acid
CID 155044938
[4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(3-fluoro-4-pyridinyl)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid
CID 155045090
[4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(5-fluoro-2-pyridinyl)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid
CID 155044946
[4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(5-methoxy-2-pyridinyl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamic acid
CID 126568158
(4R)-1'-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one;hydrochloride
CID 126568039
[4-[5-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]carbamic acid
CID 126568018
N-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide
CID 118472089
1-[4-[[1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]cyclopropane-1-carboxylic acid
CID 155045162
[4-[[(2S)-1-[(4R)-6-chloro-8-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid
CID 155045070
methyl N-[4-[[(2S)-1-[(4R)-6-chloro-8-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate
CID 140772947
N-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-5-hydroxy-1H-indole-2-carboxamide
CID 126568163

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-4-(5-oxo-1H-1,2,4-triazol-4-yl)benzamide?
The IUPAC name of N-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-4-(5-oxo-1H-1,2,4-triazol-4-yl)benzamide (CID 126568241) is N-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-4-(5-oxo-1H-1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for N-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-4-(5-oxo-1H-1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for N-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-4-(5-oxo-1H-1,2,4-triazol-4-yl)benzamide is O=C1Nc2ccc(Cl)c(F)c2[C@@]2(CCCN(C(=O)[C@H](Cc3ccccc3)NC(=O)c3ccc(-n4cn[nH]c4=O)cc3)C2)O1.
What is the InChIKey of N-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-4-(5-oxo-1H-1,2,4-triazol-4-yl)benzamide?
The InChIKey is RAVGIQZMABHQKB-JHOBJCJYSA-N. The full InChI is InChI=1S/C30H26ClFN6O5/c31-21-11-12-22-24(25(21)32)30(43-29(42)35-22)13-4-14-37(16-30)27(40)23(15-18-5-2-1-3-6-18)34-26(39)19-7-9-20(10-8-19)38-17-33-36-28(38)41/h1-3,5-12,17,23H,4,13-16H2,(H,34,39)(H,35,42)(H,36,41)/t23-,30-/m0/s1.
What are the key properties of N-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-4-(5-oxo-1H-1,2,4-triazol-4-yl)benzamide?
N-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-4-(5-oxo-1H-1,2,4-triazol-4-yl)benzamide has a molecular weight of 605.03 g/mol, XLogP of 3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-4-(5-oxo-1H-1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 126568241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).