(3Z)-15-fluoro-4-(hydroxymethyl)-6,14-dimethyl-3-propan-2-yl-2,6-diazatetracyclo[7.7.1.12,8.013,17]octadeca-1(16),3,8,13(17),14-pentaen-5-one

C22H27FN2O2 — CID 126587685

IUPAC(3Z)-15-fluoro-4-(hydroxymethyl)-6,14-dimethyl-3-propan-2-yl-2,6-diazatetracyclo[7.7.1.12,8.013,17]octadeca-1(16),3,8,13(17),14-pentaen-5-one
SMILESCc1c(F)cc2c3c1CCCC3=C1CN(C)C(=O)/C(CO)=C(/C(C)C)N2C1
InChIInChI=1S/C22H27FN2O2/c1-12(2)21-17(11-26)22(27)24(4)9-14-10-25(21)19-8-18(23)13(3)15-6-5-7-16(14)20(15)19/h8,12,26H,5-7,9-11H2,1-4H3/b21-17-
InChIKeyIJFDTOVVFDUANZ-FXBPSFAMSA-N
MW370.47 g/mol
LogP3.42
Rot. Bonds2

About (3Z)-15-fluoro-4-(hydroxymethyl)-6,14-dimethyl-3-propan-2-yl-2,6-diazatetracyclo[7.7.1.12,8.013,17]octadeca-1(16),3,8,13(17),14-pentaen-5-one

(3Z)-15-fluoro-4-(hydroxymethyl)-6,14-dimethyl-3-propan-2-yl-2,6-diazatetracyclo[7.7.1.12,8.013,17]octadeca-1(16),3,8,13(17),14-pentaen-5-one (PubChem CID 126587685) has the molecular formula C22H27FN2O2 and a molecular weight of 370.47 g/mol. Its IUPAC name is (3Z)-15-fluoro-4-(hydroxymethyl)-6,14-dimethyl-3-propan-2-yl-2,6-diazatetracyclo[7.7.1.12,8.013,17]octadeca-1(16),3,8,13(17),14-pentaen-5-one.

Molecular Properties

Compound Name(3Z)-15-fluoro-4-(hydroxymethyl)-6,14-dimethyl-3-propan-2-yl-2,6-diazatetracyclo[7.7.1.12,8.013,17]octadeca-1(16),3,8,13(17),14-pentaen-5-one
PubChem CID126587685
Molecular FormulaC22H27FN2O2
Molecular Weight370.47 g/mol
Exact Mass370.21
IUPAC Name(3Z)-15-fluoro-4-(hydroxymethyl)-6,14-dimethyl-3-propan-2-yl-2,6-diazatetracyclo[7.7.1.12,8.013,17]octadeca-1(16),3,8,13(17),14-pentaen-5-one
SMILESCc1c(F)cc2c3c1CCCC3=C1CN(C)C(=O)/C(CO)=C(/C(C)C)N2C1
InChIInChI=1S/C22H27FN2O2/c1-12(2)21-17(11-26)22(27)24(4)9-14-10-25(21)19-8-18(23)13(3)15-6-5-7-16(14)20(15)19/h8,12,26H,5-7,9-11H2,1-4H3/b21-17-
InChIKeyIJFDTOVVFDUANZ-FXBPSFAMSA-N
XLogP3.42
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3Z)-15-fluoro-4-(hydroxymethyl)-6,14-dimethyl-3-propan-2-yl-2,6-diazatetracyclo[7.7.1.12,8.013,17]octadeca-1(16),3,8,13(17),14-pentaen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z)-15-fluoro-4-(hydroxymethyl)-6,14-dimethyl-3-propan-2-yl-2,6-diazatetracyclo[7.7.1.12,8.013,17]octadeca-1(16),3,8,13(17),14-pentaen-5-one?
The IUPAC name of (3Z)-15-fluoro-4-(hydroxymethyl)-6,14-dimethyl-3-propan-2-yl-2,6-diazatetracyclo[7.7.1.12,8.013,17]octadeca-1(16),3,8,13(17),14-pentaen-5-one (CID 126587685) is (3Z)-15-fluoro-4-(hydroxymethyl)-6,14-dimethyl-3-propan-2-yl-2,6-diazatetracyclo[7.7.1.12,8.013,17]octadeca-1(16),3,8,13(17),14-pentaen-5-one.
What is the SMILES notation for (3Z)-15-fluoro-4-(hydroxymethyl)-6,14-dimethyl-3-propan-2-yl-2,6-diazatetracyclo[7.7.1.12,8.013,17]octadeca-1(16),3,8,13(17),14-pentaen-5-one?
The canonical SMILES for (3Z)-15-fluoro-4-(hydroxymethyl)-6,14-dimethyl-3-propan-2-yl-2,6-diazatetracyclo[7.7.1.12,8.013,17]octadeca-1(16),3,8,13(17),14-pentaen-5-one is Cc1c(F)cc2c3c1CCCC3=C1CN(C)C(=O)/C(CO)=C(/C(C)C)N2C1.
What is the InChIKey of (3Z)-15-fluoro-4-(hydroxymethyl)-6,14-dimethyl-3-propan-2-yl-2,6-diazatetracyclo[7.7.1.12,8.013,17]octadeca-1(16),3,8,13(17),14-pentaen-5-one?
The InChIKey is IJFDTOVVFDUANZ-FXBPSFAMSA-N. The full InChI is InChI=1S/C22H27FN2O2/c1-12(2)21-17(11-26)22(27)24(4)9-14-10-25(21)19-8-18(23)13(3)15-6-5-7-16(14)20(15)19/h8,12,26H,5-7,9-11H2,1-4H3/b21-17-.
What are the key properties of (3Z)-15-fluoro-4-(hydroxymethyl)-6,14-dimethyl-3-propan-2-yl-2,6-diazatetracyclo[7.7.1.12,8.013,17]octadeca-1(16),3,8,13(17),14-pentaen-5-one?
(3Z)-15-fluoro-4-(hydroxymethyl)-6,14-dimethyl-3-propan-2-yl-2,6-diazatetracyclo[7.7.1.12,8.013,17]octadeca-1(16),3,8,13(17),14-pentaen-5-one has a molecular weight of 370.47 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-15-fluoro-4-(hydroxymethyl)-6,14-dimethyl-3-propan-2-yl-2,6-diazatetracyclo[7.7.1.12,8.013,17]octadeca-1(16),3,8,13(17),14-pentaen-5-one is sourced from PubChem (CID 126587685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).