N-[4-(12-fluoro-4-methyl-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl)phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide

C33H32FN5O4 — CID 137384545

IUPACN-[4-(12-fluoro-4-methyl-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl)phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide
SMILESCc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3CCc4cc(C)oc4-c4ncc(F)cc43)cc2)c1
InChIInChI=1S/C33H32FN5O4/c1-20-13-26(30(36-16-20)38-18-33(19-38)8-11-42-12-9-33)31(40)37-25-5-3-22(4-6-25)32(41)39-10-7-23-14-21(2)43-29(23)28-27(39)15-24(34)17-35-28/h3-6,13-17H,7-12,18-19H2,1-2H3,(H,37,40)
InChIKeyBQLGFZVVUJSQKI-UHFFFAOYSA-N
MW581.65 g/mol
LogP5.56
Rot. Bonds4

About N-[4-(12-fluoro-4-methyl-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl)phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide

N-[4-(12-fluoro-4-methyl-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl)phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide (PubChem CID 137384545) has the molecular formula C33H32FN5O4 and a molecular weight of 581.65 g/mol. Its IUPAC name is N-[4-(12-fluoro-4-methyl-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl)phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(12-fluoro-4-methyl-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl)phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide
PubChem CID137384545
Molecular FormulaC33H32FN5O4
Molecular Weight581.65 g/mol
Exact Mass581.24
IUPAC NameN-[4-(12-fluoro-4-methyl-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl)phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide
SMILESCc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3CCc4cc(C)oc4-c4ncc(F)cc43)cc2)c1
InChIInChI=1S/C33H32FN5O4/c1-20-13-26(30(36-16-20)38-18-33(19-38)8-11-42-12-9-33)31(40)37-25-5-3-22(4-6-25)32(41)39-10-7-23-14-21(2)43-29(23)28-27(39)15-24(34)17-35-28/h3-6,13-17H,7-12,18-19H2,1-2H3,(H,37,40)
InChIKeyBQLGFZVVUJSQKI-UHFFFAOYSA-N
XLogP5.56
TPSA100.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.65
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-(12-fluoro-4-methyl-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl)phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(12-fluoro-4-methyl-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl)phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide?
The IUPAC name of N-[4-(12-fluoro-4-methyl-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl)phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide (CID 137384545) is N-[4-(12-fluoro-4-methyl-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl)phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-(12-fluoro-4-methyl-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl)phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[4-(12-fluoro-4-methyl-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl)phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide is Cc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3CCc4cc(C)oc4-c4ncc(F)cc43)cc2)c1.
What is the InChIKey of N-[4-(12-fluoro-4-methyl-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl)phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide?
The InChIKey is BQLGFZVVUJSQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN5O4/c1-20-13-26(30(36-16-20)38-18-33(19-38)8-11-42-12-9-33)31(40)37-25-5-3-22(4-6-25)32(41)39-10-7-23-14-21(2)43-29(23)28-27(39)15-24(34)17-35-28/h3-6,13-17H,7-12,18-19H2,1-2H3,(H,37,40).
What are the key properties of N-[4-(12-fluoro-4-methyl-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl)phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide?
N-[4-(12-fluoro-4-methyl-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl)phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide has a molecular weight of 581.65 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(12-fluoro-4-methyl-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl)phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 137384545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).