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

C42H37FN6O4 — CID 137384665

IUPAC[2-[4-[4-(1H-benzimidazol-2-yl)-12-fluoro-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl]phenyl]cyclopropyl]-[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-pyridinyl]methanone
SMILESCc1cnc(N2CC3(CCOCC3)C2)c(C(=O)C2CC2c2ccc(C(=O)N3CCc4cc(-c5nc6ccccc6[nH]5)oc4-c4ncc(F)cc43)cc2)c1
InChIInChI=1S/C42H37FN6O4/c1-24-16-31(40(45-20-24)48-22-42(23-48)11-14-52-15-12-42)37(50)30-19-29(30)25-6-8-26(9-7-25)41(51)49-13-10-27-17-35(39-46-32-4-2-3-5-33(32)47-39)53-38(27)36-34(49)18-28(43)21-44-36/h2-9,16-18,20-21,29-30H,10-15,19,22-23H2,1H3,(H,46,47)
InChIKeyVDBWKDLPBSUMQS-UHFFFAOYSA-N
MW708.79 g/mol
LogP7.53
Rot. Bonds6

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

[2-[4-[4-(1H-benzimidazol-2-yl)-12-fluoro-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl]phenyl]cyclopropyl]-[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-pyridinyl]methanone (PubChem CID 137384665) has the molecular formula C42H37FN6O4 and a molecular weight of 708.79 g/mol. Its IUPAC name is [2-[4-[4-(1H-benzimidazol-2-yl)-12-fluoro-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl]phenyl]cyclopropyl]-[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[2-[4-[4-(1H-benzimidazol-2-yl)-12-fluoro-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl]phenyl]cyclopropyl]-[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-pyridinyl]methanone
PubChem CID137384665
Molecular FormulaC42H37FN6O4
Molecular Weight708.79 g/mol
Exact Mass708.29
IUPAC Name[2-[4-[4-(1H-benzimidazol-2-yl)-12-fluoro-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl]phenyl]cyclopropyl]-[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-pyridinyl]methanone
SMILESCc1cnc(N2CC3(CCOCC3)C2)c(C(=O)C2CC2c2ccc(C(=O)N3CCc4cc(-c5nc6ccccc6[nH]5)oc4-c4ncc(F)cc43)cc2)c1
InChIInChI=1S/C42H37FN6O4/c1-24-16-31(40(45-20-24)48-22-42(23-48)11-14-52-15-12-42)37(50)30-19-29(30)25-6-8-26(9-7-25)41(51)49-13-10-27-17-35(39-46-32-4-2-3-5-33(32)47-39)53-38(27)36-34(49)18-28(43)21-44-36/h2-9,16-18,20-21,29-30H,10-15,19,22-23H2,1H3,(H,46,47)
InChIKeyVDBWKDLPBSUMQS-UHFFFAOYSA-N
XLogP7.53
TPSA117.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.79
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[4-(1H-benzimidazol-2-yl)-12-fluoro-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl]phenyl]cyclopropyl]-[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-pyridinyl]methanone?
The IUPAC name of [2-[4-[4-(1H-benzimidazol-2-yl)-12-fluoro-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl]phenyl]cyclopropyl]-[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-pyridinyl]methanone (CID 137384665) is [2-[4-[4-(1H-benzimidazol-2-yl)-12-fluoro-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl]phenyl]cyclopropyl]-[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-pyridinyl]methanone.
What is the SMILES notation for [2-[4-[4-(1H-benzimidazol-2-yl)-12-fluoro-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl]phenyl]cyclopropyl]-[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-pyridinyl]methanone?
The canonical SMILES for [2-[4-[4-(1H-benzimidazol-2-yl)-12-fluoro-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl]phenyl]cyclopropyl]-[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-pyridinyl]methanone is Cc1cnc(N2CC3(CCOCC3)C2)c(C(=O)C2CC2c2ccc(C(=O)N3CCc4cc(-c5nc6ccccc6[nH]5)oc4-c4ncc(F)cc43)cc2)c1.
What is the InChIKey of [2-[4-[4-(1H-benzimidazol-2-yl)-12-fluoro-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl]phenyl]cyclopropyl]-[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-pyridinyl]methanone?
The InChIKey is VDBWKDLPBSUMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37FN6O4/c1-24-16-31(40(45-20-24)48-22-42(23-48)11-14-52-15-12-42)37(50)30-19-29(30)25-6-8-26(9-7-25)41(51)49-13-10-27-17-35(39-46-32-4-2-3-5-33(32)47-39)53-38(27)36-34(49)18-28(43)21-44-36/h2-9,16-18,20-21,29-30H,10-15,19,22-23H2,1H3,(H,46,47).
What are the key properties of [2-[4-[4-(1H-benzimidazol-2-yl)-12-fluoro-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl]phenyl]cyclopropyl]-[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-pyridinyl]methanone?
[2-[4-[4-(1H-benzimidazol-2-yl)-12-fluoro-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl]phenyl]cyclopropyl]-[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-pyridinyl]methanone has a molecular weight of 708.79 g/mol, XLogP of 7.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[4-(1H-benzimidazol-2-yl)-12-fluoro-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl]phenyl]cyclopropyl]-[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-pyridinyl]methanone is sourced from PubChem (CID 137384665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).