3-fluoro-4-[14-[3-(2-oxo-1-pyridinyl)propanoyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-9-carbonyl]benzonitrile

C34H35FN6O4 — CID 162626676

IUPAC3-fluoro-4-[14-[3-(2-oxo-1-pyridinyl)propanoyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-9-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCCCN(C(=O)CCn3ccccc3=O)CCCOc3cccc(c3)-c3nccn3CC2)c(F)c1
InChIInChI=1S/C34H35FN6O4/c35-30-23-26(25-36)10-11-29(30)34(44)41-16-4-3-15-38(32(43)12-18-39-14-2-1-9-31(39)42)17-6-22-45-28-8-5-7-27(24-28)33-37-13-19-40(33)20-21-41/h1-2,5,7-11,13-14,19,23-24H,3-4,6,12,15-18,20-22H2
InChIKeyCZZWPTIWNBMWLY-UHFFFAOYSA-N
MW610.69 g/mol
LogP4.35
Rot. Bonds4

About 3-fluoro-4-[14-[3-(2-oxo-1-pyridinyl)propanoyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-9-carbonyl]benzonitrile

3-fluoro-4-[14-[3-(2-oxo-1-pyridinyl)propanoyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-9-carbonyl]benzonitrile (PubChem CID 162626676) has the molecular formula C34H35FN6O4 and a molecular weight of 610.69 g/mol. Its IUPAC name is 3-fluoro-4-[14-[3-(2-oxo-1-pyridinyl)propanoyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-9-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[14-[3-(2-oxo-1-pyridinyl)propanoyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-9-carbonyl]benzonitrile
PubChem CID162626676
Molecular FormulaC34H35FN6O4
Molecular Weight610.69 g/mol
Exact Mass610.27
IUPAC Name3-fluoro-4-[14-[3-(2-oxo-1-pyridinyl)propanoyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-9-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCCCN(C(=O)CCn3ccccc3=O)CCCOc3cccc(c3)-c3nccn3CC2)c(F)c1
InChIInChI=1S/C34H35FN6O4/c35-30-23-26(25-36)10-11-29(30)34(44)41-16-4-3-15-38(32(43)12-18-39-14-2-1-9-31(39)42)17-6-22-45-28-8-5-7-27(24-28)33-37-13-19-40(33)20-21-41/h1-2,5,7-11,13-14,19,23-24H,3-4,6,12,15-18,20-22H2
InChIKeyCZZWPTIWNBMWLY-UHFFFAOYSA-N
XLogP4.35
TPSA113.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.69
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-fluoro-4-[14-[3-(2-oxo-1-pyridinyl)propanoyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-9-carbonyl]benzonitrile with MolForge

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Related Compounds

5-[14-(3-pyridin-4-ylpropanoyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-9-carbonyl]pyridine-2-carbonitrile
CID 164696258
[9-(1,3-oxazole-4-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-14-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 164688846
2-[14-[2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]acetic acid
CID 162637156
1-[14-(5-phenyl-1,2-oxazole-3-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]-2-pyridin-3-ylethanone
CID 162629420
1-[9-[(2-amino-3-pyridinyl)methyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-14-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 162636647
1-[4-[9-(oxane-3-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-14-carbonyl]piperidin-1-yl]ethanone
CID 162626637
1-[10-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 162638653
(11R)-11-(2-methylpropyl)-15-[3-(2-oxoazepan-1-yl)propanoyl]-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
CID 157015702
1-[3-[10-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]-3-oxopropyl]azepan-2-one
CID 164698840
2-methyl-1-[2-oxo-2-[15-[(2R)-oxolane-2-carbonyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-10-yl]ethyl]indole-3-carbonitrile
CID 162634396
(2S,6R)-4-(1-benzofuran-2-ylmethyl)-11-[3-(2-oxo-1-pyridinyl)propanoyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155916559
(11R)-11-(2-methylpropyl)-15-(2,4,5-trimethoxybenzoyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
CID 157011328

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[14-[3-(2-oxo-1-pyridinyl)propanoyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-9-carbonyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[14-[3-(2-oxo-1-pyridinyl)propanoyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-9-carbonyl]benzonitrile (CID 162626676) is 3-fluoro-4-[14-[3-(2-oxo-1-pyridinyl)propanoyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-9-carbonyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[14-[3-(2-oxo-1-pyridinyl)propanoyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-9-carbonyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[14-[3-(2-oxo-1-pyridinyl)propanoyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-9-carbonyl]benzonitrile is N#Cc1ccc(C(=O)N2CCCCN(C(=O)CCn3ccccc3=O)CCCOc3cccc(c3)-c3nccn3CC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[14-[3-(2-oxo-1-pyridinyl)propanoyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-9-carbonyl]benzonitrile?
The InChIKey is CZZWPTIWNBMWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN6O4/c35-30-23-26(25-36)10-11-29(30)34(44)41-16-4-3-15-38(32(43)12-18-39-14-2-1-9-31(39)42)17-6-22-45-28-8-5-7-27(24-28)33-37-13-19-40(33)20-21-41/h1-2,5,7-11,13-14,19,23-24H,3-4,6,12,15-18,20-22H2.
What are the key properties of 3-fluoro-4-[14-[3-(2-oxo-1-pyridinyl)propanoyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-9-carbonyl]benzonitrile?
3-fluoro-4-[14-[3-(2-oxo-1-pyridinyl)propanoyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-9-carbonyl]benzonitrile has a molecular weight of 610.69 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[14-[3-(2-oxo-1-pyridinyl)propanoyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-9-carbonyl]benzonitrile is sourced from PubChem (CID 162626676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).