4-[5-(4-bromophenyl)-7-methyl-2,3-dihydrooxepine-6-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]-1H-pyrrole-2-carboxamide

C24H25BrN2O4 — CID 143434160

IUPAC4-[5-(4-bromophenyl)-7-methyl-2,3-dihydrooxepine-6-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]-1H-pyrrole-2-carboxamide
SMILESCC1=C(C(=O)c2c[nH]c(C(=O)NC[C@H]3CCCO3)c2)C(c2ccc(Br)cc2)=CCCO1
InChIInChI=1S/C24H25BrN2O4/c1-15-22(20(5-3-10-30-15)16-6-8-18(25)9-7-16)23(28)17-12-21(26-13-17)24(29)27-14-19-4-2-11-31-19/h5-9,12-13,19,26H,2-4,10-11,14H2,1H3,(H,27,29)/t19-/m1/s1
InChIKeyVXOCZYPWZGZBKG-LJQANCHMSA-N
MW485.38 g/mol
LogP4.65
Rot. Bonds6

About 4-[5-(4-bromophenyl)-7-methyl-2,3-dihydrooxepine-6-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]-1H-pyrrole-2-carboxamide

4-[5-(4-bromophenyl)-7-methyl-2,3-dihydrooxepine-6-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]-1H-pyrrole-2-carboxamide (PubChem CID 143434160) has the molecular formula C24H25BrN2O4 and a molecular weight of 485.38 g/mol. Its IUPAC name is 4-[5-(4-bromophenyl)-7-methyl-2,3-dihydrooxepine-6-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[5-(4-bromophenyl)-7-methyl-2,3-dihydrooxepine-6-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]-1H-pyrrole-2-carboxamide
PubChem CID143434160
Molecular FormulaC24H25BrN2O4
Molecular Weight485.38 g/mol
Exact Mass484.10
IUPAC Name4-[5-(4-bromophenyl)-7-methyl-2,3-dihydrooxepine-6-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]-1H-pyrrole-2-carboxamide
SMILESCC1=C(C(=O)c2c[nH]c(C(=O)NC[C@H]3CCCO3)c2)C(c2ccc(Br)cc2)=CCCO1
InChIInChI=1S/C24H25BrN2O4/c1-15-22(20(5-3-10-30-15)16-6-8-18(25)9-7-16)23(28)17-12-21(26-13-17)24(29)27-14-19-4-2-11-31-19/h5-9,12-13,19,26H,2-4,10-11,14H2,1H3,(H,27,29)/t19-/m1/s1
InChIKeyVXOCZYPWZGZBKG-LJQANCHMSA-N
XLogP4.65
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.38
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-methylbenzoyl)-N-(oxolan-2-ylmethyl)-1H-pyrrole-2-carboxamide
CID 3840272
3-(4-bromophenyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide
CID 20918075
3-(4-methylphenyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide
CID 19510216
6-bromo-N-[[(2S)-oxolan-2-yl]methyl]-1H-indole-2-carboxamide
CID 39977668
5-(4-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide
CID 1093775
N-[[(2S)-oxolan-2-yl]methyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 50985207
4-amino-3-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 16789376
5-(4-chlorophenyl)-2-methyl-N-[[(2S)-oxolan-2-yl]methyl]furan-3-carboxamide
CID 42107591
4-[4-(4-methoxyphenyl)-1,2-oxazol-3-yl]-N-(oxolan-2-ylmethyl)-1H-pyrrole-2-carboxamide
CID 135527075
2-(4-bromophenyl)-2-oxo-N-(oxolan-2-ylmethyl)acetamide
CID 82124945
4,6-dimethyl-N-(oxolan-2-ylmethyl)-1H-indole-2-carboxamide
CID 46521932
5-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide
CID 99599447

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-bromophenyl)-7-methyl-2,3-dihydrooxepine-6-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-[5-(4-bromophenyl)-7-methyl-2,3-dihydrooxepine-6-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]-1H-pyrrole-2-carboxamide (CID 143434160) is 4-[5-(4-bromophenyl)-7-methyl-2,3-dihydrooxepine-6-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-[5-(4-bromophenyl)-7-methyl-2,3-dihydrooxepine-6-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-[5-(4-bromophenyl)-7-methyl-2,3-dihydrooxepine-6-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]-1H-pyrrole-2-carboxamide is CC1=C(C(=O)c2c[nH]c(C(=O)NC[C@H]3CCCO3)c2)C(c2ccc(Br)cc2)=CCCO1.
What is the InChIKey of 4-[5-(4-bromophenyl)-7-methyl-2,3-dihydrooxepine-6-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]-1H-pyrrole-2-carboxamide?
The InChIKey is VXOCZYPWZGZBKG-LJQANCHMSA-N. The full InChI is InChI=1S/C24H25BrN2O4/c1-15-22(20(5-3-10-30-15)16-6-8-18(25)9-7-16)23(28)17-12-21(26-13-17)24(29)27-14-19-4-2-11-31-19/h5-9,12-13,19,26H,2-4,10-11,14H2,1H3,(H,27,29)/t19-/m1/s1.
What are the key properties of 4-[5-(4-bromophenyl)-7-methyl-2,3-dihydrooxepine-6-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]-1H-pyrrole-2-carboxamide?
4-[5-(4-bromophenyl)-7-methyl-2,3-dihydrooxepine-6-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 485.38 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-bromophenyl)-7-methyl-2,3-dihydrooxepine-6-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 143434160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).