(4R)-1'-[(12Z,15R)-5-amino-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaene-15-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one

C31H29ClFN5O4 — CID 129102161

IUPAC(4R)-1'-[(12Z,15R)-5-amino-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaene-15-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
SMILESNc1ccc2c(c1)NC(=O)CC/C=C\C[C@@H](C(=O)N1CCC[C@@]3(C1)OC(=O)Nc1ccc(Cl)c(F)c13)c1cc-2ccn1
InChIInChI=1S/C31H29ClFN5O4/c32-22-9-10-23-27(28(22)33)31(42-30(41)37-23)12-4-14-38(17-31)29(40)21-5-2-1-3-6-26(39)36-25-16-19(34)7-8-20(25)18-11-13-35-24(21)15-18/h1-2,7-11,13,15-16,21H,3-6,12,14,17,34H2,(H,36,39)(H,37,41)/b2-1-/t21-,31+/m1/s1
InChIKeyNGJNQZBHBZUVLX-QDGDVJBYSA-N
MW590.06 g/mol
LogP5.97
Rot. Bonds1

About (4R)-1'-[(12Z,15R)-5-amino-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaene-15-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one

(4R)-1'-[(12Z,15R)-5-amino-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaene-15-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (PubChem CID 129102161) has the molecular formula C31H29ClFN5O4 and a molecular weight of 590.06 g/mol. Its IUPAC name is (4R)-1'-[(12Z,15R)-5-amino-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaene-15-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one.

Molecular Properties

Compound Name(4R)-1'-[(12Z,15R)-5-amino-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaene-15-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
PubChem CID129102161
Molecular FormulaC31H29ClFN5O4
Molecular Weight590.06 g/mol
Exact Mass589.19
IUPAC Name(4R)-1'-[(12Z,15R)-5-amino-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaene-15-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
SMILESNc1ccc2c(c1)NC(=O)CC/C=C\C[C@@H](C(=O)N1CCC[C@@]3(C1)OC(=O)Nc1ccc(Cl)c(F)c13)c1cc-2ccn1
InChIInChI=1S/C31H29ClFN5O4/c32-22-9-10-23-27(28(22)33)31(42-30(41)37-23)12-4-14-38(17-31)29(40)21-5-2-1-3-6-26(39)36-25-16-19(34)7-8-20(25)18-11-13-35-24(21)15-18/h1-2,7-11,13,15-16,21H,3-6,12,14,17,34H2,(H,36,39)(H,37,41)/b2-1-/t21-,31+/m1/s1
InChIKeyNGJNQZBHBZUVLX-QDGDVJBYSA-N
XLogP5.97
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.06
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4R)-1'-[(12Z,15R)-5-amino-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaene-15-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R)-1'-[(12Z,15R)-5-amino-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaene-15-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
The IUPAC name of (4R)-1'-[(12Z,15R)-5-amino-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaene-15-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (CID 129102161) is (4R)-1'-[(12Z,15R)-5-amino-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaene-15-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one.
What is the SMILES notation for (4R)-1'-[(12Z,15R)-5-amino-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaene-15-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
The canonical SMILES for (4R)-1'-[(12Z,15R)-5-amino-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaene-15-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one is Nc1ccc2c(c1)NC(=O)CC/C=C\C[C@@H](C(=O)N1CCC[C@@]3(C1)OC(=O)Nc1ccc(Cl)c(F)c13)c1cc-2ccn1.
What is the InChIKey of (4R)-1'-[(12Z,15R)-5-amino-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaene-15-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
The InChIKey is NGJNQZBHBZUVLX-QDGDVJBYSA-N. The full InChI is InChI=1S/C31H29ClFN5O4/c32-22-9-10-23-27(28(22)33)31(42-30(41)37-23)12-4-14-38(17-31)29(40)21-5-2-1-3-6-26(39)36-25-16-19(34)7-8-20(25)18-11-13-35-24(21)15-18/h1-2,7-11,13,15-16,21H,3-6,12,14,17,34H2,(H,36,39)(H,37,41)/b2-1-/t21-,31+/m1/s1.
What are the key properties of (4R)-1'-[(12Z,15R)-5-amino-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaene-15-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
(4R)-1'-[(12Z,15R)-5-amino-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaene-15-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one has a molecular weight of 590.06 g/mol, XLogP of 5.97, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1'-[(12Z,15R)-5-amino-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaene-15-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one is sourced from PubChem (CID 129102161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).