(14S)-14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylic acid

C30H27ClF2N4O5 — CID 129102398

IUPAC(14S)-14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylic acid
SMILESO=C1Nc2ccc(Cl)c(F)c2[C@@]2(CCN(C(=O)[C@H]3CCCCC(C(=O)O)Nc4ccc(F)cc4-c4ccnc3c4)C2)O1
InChIInChI=1S/C30H27ClF2N4O5/c31-20-6-8-22-25(26(20)33)30(42-29(41)36-22)10-12-37(15-30)27(38)18-3-1-2-4-23(28(39)40)35-21-7-5-17(32)14-19(21)16-9-11-34-24(18)13-16/h5-9,11,13-14,18,23,35H,1-4,10,12,15H2,(H,36,41)(H,39,40)/t18-,23?,30-/m0/s1
InChIKeyYZUDVMXCXCIXGY-IESNSCRKSA-N
MW597.02 g/mol
LogP5.89
Rot. Bonds2

About (14S)-14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylic acid

(14S)-14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylic acid (PubChem CID 129102398) has the molecular formula C30H27ClF2N4O5 and a molecular weight of 597.02 g/mol. Its IUPAC name is (14S)-14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylic acid.

Molecular Properties

Compound Name(14S)-14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylic acid
PubChem CID129102398
Molecular FormulaC30H27ClF2N4O5
Molecular Weight597.02 g/mol
Exact Mass596.16
IUPAC Name(14S)-14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylic acid
SMILESO=C1Nc2ccc(Cl)c(F)c2[C@@]2(CCN(C(=O)[C@H]3CCCCC(C(=O)O)Nc4ccc(F)cc4-c4ccnc3c4)C2)O1
InChIInChI=1S/C30H27ClF2N4O5/c31-20-6-8-22-25(26(20)33)30(42-29(41)36-22)10-12-37(15-30)27(38)18-3-1-2-4-23(28(39)40)35-21-7-5-17(32)14-19(21)16-9-11-34-24(18)13-16/h5-9,11,13-14,18,23,35H,1-4,10,12,15H2,(H,36,41)(H,39,40)/t18-,23?,30-/m0/s1
InChIKeyYZUDVMXCXCIXGY-IESNSCRKSA-N
XLogP5.89
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.02
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (14S)-14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylic acid 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 (14S)-14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylic acid?
The IUPAC name of (14S)-14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylic acid (CID 129102398) is (14S)-14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylic acid.
What is the SMILES notation for (14S)-14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylic acid?
The canonical SMILES for (14S)-14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylic acid is O=C1Nc2ccc(Cl)c(F)c2[C@@]2(CCN(C(=O)[C@H]3CCCCC(C(=O)O)Nc4ccc(F)cc4-c4ccnc3c4)C2)O1.
What is the InChIKey of (14S)-14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylic acid?
The InChIKey is YZUDVMXCXCIXGY-IESNSCRKSA-N. The full InChI is InChI=1S/C30H27ClF2N4O5/c31-20-6-8-22-25(26(20)33)30(42-29(41)36-22)10-12-37(15-30)27(38)18-3-1-2-4-23(28(39)40)35-21-7-5-17(32)14-19(21)16-9-11-34-24(18)13-16/h5-9,11,13-14,18,23,35H,1-4,10,12,15H2,(H,36,41)(H,39,40)/t18-,23?,30-/m0/s1.
What are the key properties of (14S)-14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylic acid?
(14S)-14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylic acid has a molecular weight of 597.02 g/mol, XLogP of 5.89, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylic acid is sourced from PubChem (CID 129102398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).