1-[4-[5-amino-11-[(6-amino-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methyl-methylamino]-7-oxo-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-8-yl]phenyl]cyclobutane-1-carbonitrile

C29H27FN10O2 — CID 123875147

IUPAC1-[4-[5-amino-11-[(6-amino-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methyl-methylamino]-7-oxo-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-8-yl]phenyl]cyclobutane-1-carbonitrile
SMILESCN(CC1CNc2cc(N)c(F)cc2O1)c1ncc2c3[nH]nc(N)c3c(=O)n(-c3ccc(C4(C#N)CCC4)cc3)c2n1
InChIInChI=1S/C29H27FN10O2/c1-39(13-17-11-34-21-10-20(32)19(30)9-22(21)42-17)28-35-12-18-24-23(25(33)38-37-24)27(41)40(26(18)36-28)16-5-3-15(4-6-16)29(14-31)7-2-8-29/h3-6,9-10,12,17,34H,2,7-8,11,13,32H2,1H3,(H3,33,37,38)
InChIKeyGJXNGZRTYIEKBI-UHFFFAOYSA-N
MW566.60 g/mol
LogP3.22
Rot. Bonds5

About 1-[4-[5-amino-11-[(6-amino-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methyl-methylamino]-7-oxo-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-8-yl]phenyl]cyclobutane-1-carbonitrile

1-[4-[5-amino-11-[(6-amino-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methyl-methylamino]-7-oxo-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-8-yl]phenyl]cyclobutane-1-carbonitrile (PubChem CID 123875147) has the molecular formula C29H27FN10O2 and a molecular weight of 566.60 g/mol. Its IUPAC name is 1-[4-[5-amino-11-[(6-amino-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methyl-methylamino]-7-oxo-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-8-yl]phenyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-[5-amino-11-[(6-amino-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methyl-methylamino]-7-oxo-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-8-yl]phenyl]cyclobutane-1-carbonitrile
PubChem CID123875147
Molecular FormulaC29H27FN10O2
Molecular Weight566.60 g/mol
Exact Mass566.23
IUPAC Name1-[4-[5-amino-11-[(6-amino-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methyl-methylamino]-7-oxo-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-8-yl]phenyl]cyclobutane-1-carbonitrile
SMILESCN(CC1CNc2cc(N)c(F)cc2O1)c1ncc2c3[nH]nc(N)c3c(=O)n(-c3ccc(C4(C#N)CCC4)cc3)c2n1
InChIInChI=1S/C29H27FN10O2/c1-39(13-17-11-34-21-10-20(32)19(30)9-22(21)42-17)28-35-12-18-24-23(25(33)38-37-24)27(41)40(26(18)36-28)16-5-3-15(4-6-16)29(14-31)7-2-8-29/h3-6,9-10,12,17,34H,2,7-8,11,13,32H2,1H3,(H3,33,37,38)
InChIKeyGJXNGZRTYIEKBI-UHFFFAOYSA-N
XLogP3.22
TPSA176.79 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.60
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[4-[5-amino-11-[(6-amino-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methyl-methylamino]-7-oxo-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-8-yl]phenyl]cyclobutane-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-amino-11-[(6-amino-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methyl-methylamino]-7-oxo-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-8-yl]phenyl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[4-[5-amino-11-[(6-amino-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methyl-methylamino]-7-oxo-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-8-yl]phenyl]cyclobutane-1-carbonitrile (CID 123875147) is 1-[4-[5-amino-11-[(6-amino-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methyl-methylamino]-7-oxo-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-8-yl]phenyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[4-[5-amino-11-[(6-amino-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methyl-methylamino]-7-oxo-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-8-yl]phenyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[4-[5-amino-11-[(6-amino-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methyl-methylamino]-7-oxo-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-8-yl]phenyl]cyclobutane-1-carbonitrile is CN(CC1CNc2cc(N)c(F)cc2O1)c1ncc2c3[nH]nc(N)c3c(=O)n(-c3ccc(C4(C#N)CCC4)cc3)c2n1.
What is the InChIKey of 1-[4-[5-amino-11-[(6-amino-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methyl-methylamino]-7-oxo-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-8-yl]phenyl]cyclobutane-1-carbonitrile?
The InChIKey is GJXNGZRTYIEKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN10O2/c1-39(13-17-11-34-21-10-20(32)19(30)9-22(21)42-17)28-35-12-18-24-23(25(33)38-37-24)27(41)40(26(18)36-28)16-5-3-15(4-6-16)29(14-31)7-2-8-29/h3-6,9-10,12,17,34H,2,7-8,11,13,32H2,1H3,(H3,33,37,38).
What are the key properties of 1-[4-[5-amino-11-[(6-amino-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methyl-methylamino]-7-oxo-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-8-yl]phenyl]cyclobutane-1-carbonitrile?
1-[4-[5-amino-11-[(6-amino-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methyl-methylamino]-7-oxo-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-8-yl]phenyl]cyclobutane-1-carbonitrile has a molecular weight of 566.60 g/mol, XLogP of 3.22, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-amino-11-[(6-amino-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methyl-methylamino]-7-oxo-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-8-yl]phenyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 123875147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).