methyl 2-[14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate

C32H30ClFN4O6 — CID 146858959

IUPACmethyl 2-[14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate

SMILESCOC(=O)Cc1ccc2c(c1)NC(=O)CCCCC(C(=O)N1CC[C@@]3(C1)OC(=O)Nc1ccc(Cl)c(F)c13)c1ccnc-2c1

InChIInChI=1S/C32H30ClFN4O6/c1-43-27(40)15-18-6-7-21-24-16-19(10-12-35-24)20(4-2-3-5-26(39)36-25(21)14-18)30(41)38-13-11-32(17-38)28-23(37-31(42)44-32)9-8-22(33)29(28)34/h6-10,12,14,16,20H,2-5,11,13,15,17H2,1H3,(H,36,39)(H,37,42)/t20?,32-/m0/s1

InChIKeySKDWNAPKLBRFKQ-JVRMGLIOSA-N

MW621.07 g/mol

LogP5.54

Rot. Bonds3

About methyl 2-[14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate

methyl 2-[14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate (PubChem CID 146858959) has the molecular formula C32H30ClFN4O6 and a molecular weight of 621.07 g/mol. Its IUPAC name is methyl 2-[14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate.

Molecular Properties

Compound Name	methyl 2-[14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate
PubChem CID	146858959
Molecular Formula	C32H30ClFN4O6
Molecular Weight	621.07 g/mol
Exact Mass	620.18
IUPAC Name	methyl 2-[14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate
SMILES	COC(=O)Cc1ccc2c(c1)NC(=O)CCCCC(C(=O)N1CC[C@@]3(C1)OC(=O)Nc1ccc(Cl)c(F)c13)c1ccnc-2c1
InChI	InChI=1S/C32H30ClFN4O6/c1-43-27(40)15-18-6-7-21-24-16-19(10-12-35-24)20(4-2-3-5-26(39)36-25(21)14-18)30(41)38-13-11-32(17-38)28-23(37-31(42)44-32)9-8-22(33)29(28)34/h6-10,12,14,16,20H,2-5,11,13,15,17H2,1H3,(H,36,39)(H,37,42)/t20?,32-/m0/s1
InChIKey	SKDWNAPKLBRFKQ-JVRMGLIOSA-N
XLogP	5.54
TPSA	126.93 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	3
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.07
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl 2-[14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate?

The IUPAC name of methyl 2-[14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate (CID 146858959) is methyl 2-[14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate.

What is the SMILES notation for methyl 2-[14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate?

The canonical SMILES for methyl 2-[14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate is COC(=O)Cc1ccc2c(c1)NC(=O)CCCCC(C(=O)N1CC[C@@]3(C1)OC(=O)Nc1ccc(Cl)c(F)c13)c1ccnc-2c1.

What is the InChIKey of methyl 2-[14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate?

The InChIKey is SKDWNAPKLBRFKQ-JVRMGLIOSA-N. The full InChI is InChI=1S/C32H30ClFN4O6/c1-43-27(40)15-18-6-7-21-24-16-19(10-12-35-24)20(4-2-3-5-26(39)36-25(21)14-18)30(41)38-13-11-32(17-38)28-23(37-31(42)44-32)9-8-22(33)29(28)34/h6-10,12,14,16,20H,2-5,11,13,15,17H2,1H3,(H,36,39)(H,37,42)/t20?,32-/m0/s1.

What are the key properties of methyl 2-[14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate?

methyl 2-[14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate has a molecular weight of 621.07 g/mol, XLogP of 5.54, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate is sourced from PubChem (CID 146858959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).