12-chloro-10-[2-[4-(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)-1,4-diazepan-1-yl]ethyl]-11-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine

C28H28ClFN10O — CID 167320407

IUPAC12-chloro-10-[2-[4-(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)-1,4-diazepan-1-yl]ethyl]-11-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
SMILESCc1noc2cc(F)c(N3CCCN(CCn4c(C)c(Cl)c5c4nc(N)n4nc(-c6ccccn6)nc54)CC3)cc12
InChIInChI=1S/C28H28ClFN10O/c1-16-18-14-21(19(30)15-22(18)41-36-16)38-9-5-8-37(10-12-38)11-13-39-17(2)24(29)23-26(39)34-28(31)40-27(23)33-25(35-40)20-6-3-4-7-32-20/h3-4,6-7,14-15H,5,8-13H2,1-2H3,(H2,31,34)
InChIKeyJGOWVPOIIIHKBN-UHFFFAOYSA-N
MW575.05 g/mol
LogP4.49
Rot. Bonds5

About 12-chloro-10-[2-[4-(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)-1,4-diazepan-1-yl]ethyl]-11-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine

12-chloro-10-[2-[4-(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)-1,4-diazepan-1-yl]ethyl]-11-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (PubChem CID 167320407) has the molecular formula C28H28ClFN10O and a molecular weight of 575.05 g/mol. Its IUPAC name is 12-chloro-10-[2-[4-(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)-1,4-diazepan-1-yl]ethyl]-11-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine.

Molecular Properties

Compound Name12-chloro-10-[2-[4-(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)-1,4-diazepan-1-yl]ethyl]-11-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
PubChem CID167320407
Molecular FormulaC28H28ClFN10O
Molecular Weight575.05 g/mol
Exact Mass574.21
IUPAC Name12-chloro-10-[2-[4-(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)-1,4-diazepan-1-yl]ethyl]-11-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
SMILESCc1noc2cc(F)c(N3CCCN(CCn4c(C)c(Cl)c5c4nc(N)n4nc(-c6ccccn6)nc54)CC3)cc12
InChIInChI=1S/C28H28ClFN10O/c1-16-18-14-21(19(30)15-22(18)41-36-16)38-9-5-8-37(10-12-38)11-13-39-17(2)24(29)23-26(39)34-28(31)40-27(23)33-25(35-40)20-6-3-4-7-32-20/h3-4,6-7,14-15H,5,8-13H2,1-2H3,(H2,31,34)
InChIKeyJGOWVPOIIIHKBN-UHFFFAOYSA-N
XLogP4.49
TPSA119.43 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.05
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 12-chloro-10-[2-[4-(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)-1,4-diazepan-1-yl]ethyl]-11-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-chloro-10-[2-[4-(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)-1,4-diazepan-1-yl]ethyl]-11-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
The IUPAC name of 12-chloro-10-[2-[4-(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)-1,4-diazepan-1-yl]ethyl]-11-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (CID 167320407) is 12-chloro-10-[2-[4-(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)-1,4-diazepan-1-yl]ethyl]-11-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine.
What is the SMILES notation for 12-chloro-10-[2-[4-(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)-1,4-diazepan-1-yl]ethyl]-11-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
The canonical SMILES for 12-chloro-10-[2-[4-(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)-1,4-diazepan-1-yl]ethyl]-11-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine is Cc1noc2cc(F)c(N3CCCN(CCn4c(C)c(Cl)c5c4nc(N)n4nc(-c6ccccn6)nc54)CC3)cc12.
What is the InChIKey of 12-chloro-10-[2-[4-(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)-1,4-diazepan-1-yl]ethyl]-11-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
The InChIKey is JGOWVPOIIIHKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN10O/c1-16-18-14-21(19(30)15-22(18)41-36-16)38-9-5-8-37(10-12-38)11-13-39-17(2)24(29)23-26(39)34-28(31)40-27(23)33-25(35-40)20-6-3-4-7-32-20/h3-4,6-7,14-15H,5,8-13H2,1-2H3,(H2,31,34).
What are the key properties of 12-chloro-10-[2-[4-(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)-1,4-diazepan-1-yl]ethyl]-11-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
12-chloro-10-[2-[4-(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)-1,4-diazepan-1-yl]ethyl]-11-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine has a molecular weight of 575.05 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-10-[2-[4-(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)-1,4-diazepan-1-yl]ethyl]-11-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine is sourced from PubChem (CID 167320407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).