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

C29H24ClF2N7O4 — CID 126568190

IUPACN-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-(2H-tetrazol-5-yl)benzamide
SMILESO=C1Nc2ccc(Cl)c(F)c2[C@@]2(CCCN(C(=O)[C@H](Cc3cccc(F)c3)NC(=O)c3cccc(-c4nn[nH]n4)c3)C2)O1
InChIInChI=1S/C29H24ClF2N7O4/c30-20-8-9-21-23(24(20)32)29(43-28(42)34-21)10-3-11-39(15-29)27(41)22(13-16-4-1-7-19(31)12-16)33-26(40)18-6-2-5-17(14-18)25-35-37-38-36-25/h1-2,4-9,12,14,22H,3,10-11,13,15H2,(H,33,40)(H,34,42)(H,35,36,37,38)/t22-,29-/m0/s1
InChIKeyFNFLLFZWVKZJBP-ZTOMLWHTSA-N
MW608.01 g/mol
LogP4.22
Rot. Bonds6

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

N-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-(2H-tetrazol-5-yl)benzamide (PubChem CID 126568190) has the molecular formula C29H24ClF2N7O4 and a molecular weight of 608.01 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]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-(2H-tetrazol-5-yl)benzamide
PubChem CID126568190
Molecular FormulaC29H24ClF2N7O4
Molecular Weight608.01 g/mol
Exact Mass607.15
IUPAC NameN-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-(2H-tetrazol-5-yl)benzamide
SMILESO=C1Nc2ccc(Cl)c(F)c2[C@@]2(CCCN(C(=O)[C@H](Cc3cccc(F)c3)NC(=O)c3cccc(-c4nn[nH]n4)c3)C2)O1
InChIInChI=1S/C29H24ClF2N7O4/c30-20-8-9-21-23(24(20)32)29(43-28(42)34-21)10-3-11-39(15-29)27(41)22(13-16-4-1-7-19(31)12-16)33-26(40)18-6-2-5-17(14-18)25-35-37-38-36-25/h1-2,4-9,12,14,22H,3,10-11,13,15H2,(H,33,40)(H,34,42)(H,35,36,37,38)/t22-,29-/m0/s1
InChIKeyFNFLLFZWVKZJBP-ZTOMLWHTSA-N
XLogP4.22
TPSA142.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.01
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-(2H-tetrazol-5-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]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-(2H-tetrazol-5-yl)benzamide (CID 126568190) is N-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-(2H-tetrazol-5-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]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-(2H-tetrazol-5-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]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-(2H-tetrazol-5-yl)benzamide is O=C1Nc2ccc(Cl)c(F)c2[C@@]2(CCCN(C(=O)[C@H](Cc3cccc(F)c3)NC(=O)c3cccc(-c4nn[nH]n4)c3)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]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-(2H-tetrazol-5-yl)benzamide?
The InChIKey is FNFLLFZWVKZJBP-ZTOMLWHTSA-N. The full InChI is InChI=1S/C29H24ClF2N7O4/c30-20-8-9-21-23(24(20)32)29(43-28(42)34-21)10-3-11-39(15-29)27(41)22(13-16-4-1-7-19(31)12-16)33-26(40)18-6-2-5-17(14-18)25-35-37-38-36-25/h1-2,4-9,12,14,22H,3,10-11,13,15H2,(H,33,40)(H,34,42)(H,35,36,37,38)/t22-,29-/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]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-(2H-tetrazol-5-yl)benzamide?
N-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-(2H-tetrazol-5-yl)benzamide has a molecular weight of 608.01 g/mol, XLogP of 4.22, 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]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 126568190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).