10-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

C29H29FN4O4 — CID 20851820

IUPAC10-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCOc1cccc2c1OC1(C)CC2NC(=O)N1c1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C29H29FN4O4/c1-29-18-24(23-7-4-8-25(37-2)26(23)38-29)31-28(36)34(29)22-6-3-5-19(17-22)27(35)33-15-13-32(14-16-33)21-11-9-20(30)10-12-21/h3-12,17,24H,13-16,18H2,1-2H3,(H,31,36)
InChIKeySXEGBAGCQSMLTM-UHFFFAOYSA-N
MW516.57 g/mol
LogP4.57
Rot. Bonds4

About 10-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

10-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 20851820) has the molecular formula C29H29FN4O4 and a molecular weight of 516.57 g/mol. Its IUPAC name is 10-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

Molecular Properties

Compound Name10-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
PubChem CID20851820
Molecular FormulaC29H29FN4O4
Molecular Weight516.57 g/mol
Exact Mass516.22
IUPAC Name10-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCOc1cccc2c1OC1(C)CC2NC(=O)N1c1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C29H29FN4O4/c1-29-18-24(23-7-4-8-25(37-2)26(23)38-29)31-28(36)34(29)22-6-3-5-19(17-22)27(35)33-15-13-32(14-16-33)21-11-9-20(30)10-12-21/h3-12,17,24H,13-16,18H2,1-2H3,(H,31,36)
InChIKeySXEGBAGCQSMLTM-UHFFFAOYSA-N
XLogP4.57
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.57
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 10-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The IUPAC name of 10-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 20851820) is 10-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.
What is the SMILES notation for 10-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The canonical SMILES for 10-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is COc1cccc2c1OC1(C)CC2NC(=O)N1c1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1.
What is the InChIKey of 10-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The InChIKey is SXEGBAGCQSMLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O4/c1-29-18-24(23-7-4-8-25(37-2)26(23)38-29)31-28(36)34(29)22-6-3-5-19(17-22)27(35)33-15-13-32(14-16-33)21-11-9-20(30)10-12-21/h3-12,17,24H,13-16,18H2,1-2H3,(H,31,36).
What are the key properties of 10-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
10-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one has a molecular weight of 516.57 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is sourced from PubChem (CID 20851820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).