(4R)-1'-(5-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carbonyl)-6-methylspiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one

C29H30FN5O4 — CID 145303805

IUPAC(4R)-1'-(5-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carbonyl)-6-methylspiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
SMILESCc1ccc2c(c1)[C@@]1(CCCN(C(=O)C3CCCCC(=O)Nc4cc(F)ccc4-c4cnc3[nH]4)C1)OC(=O)N2
InChIInChI=1S/C29H30FN5O4/c1-17-7-10-22-21(13-17)29(39-28(38)34-22)11-4-12-35(16-29)27(37)20-5-2-3-6-25(36)32-23-14-18(30)8-9-19(23)24-15-31-26(20)33-24/h7-10,13-15,20H,2-6,11-12,16H2,1H3,(H,31,33)(H,32,36)(H,34,38)/t20?,29-/m0/s1
InChIKeyFELUVVZMJPPKHJ-PRTIIRGTSA-N
MW531.59 g/mol
LogP5.20
Rot. Bonds1

About (4R)-1'-(5-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carbonyl)-6-methylspiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one

(4R)-1'-(5-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carbonyl)-6-methylspiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (PubChem CID 145303805) has the molecular formula C29H30FN5O4 and a molecular weight of 531.59 g/mol. Its IUPAC name is (4R)-1'-(5-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carbonyl)-6-methylspiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one.

Molecular Properties

Compound Name(4R)-1'-(5-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carbonyl)-6-methylspiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
PubChem CID145303805
Molecular FormulaC29H30FN5O4
Molecular Weight531.59 g/mol
Exact Mass531.23
IUPAC Name(4R)-1'-(5-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carbonyl)-6-methylspiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
SMILESCc1ccc2c(c1)[C@@]1(CCCN(C(=O)C3CCCCC(=O)Nc4cc(F)ccc4-c4cnc3[nH]4)C1)OC(=O)N2
InChIInChI=1S/C29H30FN5O4/c1-17-7-10-22-21(13-17)29(39-28(38)34-22)11-4-12-35(16-29)27(37)20-5-2-3-6-25(36)32-23-14-18(30)8-9-19(23)24-15-31-26(20)33-24/h7-10,13-15,20H,2-6,11-12,16H2,1H3,(H,31,33)(H,32,36)(H,34,38)/t20?,29-/m0/s1
InChIKeyFELUVVZMJPPKHJ-PRTIIRGTSA-N
XLogP5.20
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.59
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (4R)-1'-(5-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carbonyl)-6-methylspiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-1'-(5-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carbonyl)-6-methylspiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
The IUPAC name of (4R)-1'-(5-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carbonyl)-6-methylspiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (CID 145303805) is (4R)-1'-(5-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carbonyl)-6-methylspiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one.
What is the SMILES notation for (4R)-1'-(5-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carbonyl)-6-methylspiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
The canonical SMILES for (4R)-1'-(5-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carbonyl)-6-methylspiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one is Cc1ccc2c(c1)[C@@]1(CCCN(C(=O)C3CCCCC(=O)Nc4cc(F)ccc4-c4cnc3[nH]4)C1)OC(=O)N2.
What is the InChIKey of (4R)-1'-(5-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carbonyl)-6-methylspiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
The InChIKey is FELUVVZMJPPKHJ-PRTIIRGTSA-N. The full InChI is InChI=1S/C29H30FN5O4/c1-17-7-10-22-21(13-17)29(39-28(38)34-22)11-4-12-35(16-29)27(37)20-5-2-3-6-25(36)32-23-14-18(30)8-9-19(23)24-15-31-26(20)33-24/h7-10,13-15,20H,2-6,11-12,16H2,1H3,(H,31,33)(H,32,36)(H,34,38)/t20?,29-/m0/s1.
What are the key properties of (4R)-1'-(5-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carbonyl)-6-methylspiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
(4R)-1'-(5-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carbonyl)-6-methylspiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one has a molecular weight of 531.59 g/mol, XLogP of 5.20, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1'-(5-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carbonyl)-6-methylspiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one is sourced from PubChem (CID 145303805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).