(3S)-5-bromo-N-(cyclopropylmethyl)-N-pyridin-3-yl-2,3-dihydro-1-benzofuran-3-carboxamide

C18H17BrN2O2 — CID 97328176

IUPAC(3S)-5-bromo-N-(cyclopropylmethyl)-N-pyridin-3-yl-2,3-dihydro-1-benzofuran-3-carboxamide
SMILESO=C([C@@H]1COc2ccc(Br)cc21)N(CC1CC1)c1cccnc1
InChIInChI=1S/C18H17BrN2O2/c19-13-5-6-17-15(8-13)16(11-23-17)18(22)21(10-12-3-4-12)14-2-1-7-20-9-14/h1-2,5-9,12,16H,3-4,10-11H2/t16-/m1/s1
InChIKeyCSNLRGXNQPITAZ-MRXNPFEDSA-N
MW373.25 g/mol
LogP3.76
Rot. Bonds4

About (3S)-5-bromo-N-(cyclopropylmethyl)-N-pyridin-3-yl-2,3-dihydro-1-benzofuran-3-carboxamide

(3S)-5-bromo-N-(cyclopropylmethyl)-N-pyridin-3-yl-2,3-dihydro-1-benzofuran-3-carboxamide (PubChem CID 97328176) has the molecular formula C18H17BrN2O2 and a molecular weight of 373.25 g/mol. Its IUPAC name is (3S)-5-bromo-N-(cyclopropylmethyl)-N-pyridin-3-yl-2,3-dihydro-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name(3S)-5-bromo-N-(cyclopropylmethyl)-N-pyridin-3-yl-2,3-dihydro-1-benzofuran-3-carboxamide
PubChem CID97328176
Molecular FormulaC18H17BrN2O2
Molecular Weight373.25 g/mol
Exact Mass372.05
IUPAC Name(3S)-5-bromo-N-(cyclopropylmethyl)-N-pyridin-3-yl-2,3-dihydro-1-benzofuran-3-carboxamide
SMILESO=C([C@@H]1COc2ccc(Br)cc21)N(CC1CC1)c1cccnc1
InChIInChI=1S/C18H17BrN2O2/c19-13-5-6-17-15(8-13)16(11-23-17)18(22)21(10-12-3-4-12)14-2-1-7-20-9-14/h1-2,5-9,12,16H,3-4,10-11H2/t16-/m1/s1
InChIKeyCSNLRGXNQPITAZ-MRXNPFEDSA-N
XLogP3.76
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-bromo-N-(cyclopropylmethyl)-N-pyridin-3-yl-2,3-dihydro-1-benzofuran-3-carboxamide?
The IUPAC name of (3S)-5-bromo-N-(cyclopropylmethyl)-N-pyridin-3-yl-2,3-dihydro-1-benzofuran-3-carboxamide (CID 97328176) is (3S)-5-bromo-N-(cyclopropylmethyl)-N-pyridin-3-yl-2,3-dihydro-1-benzofuran-3-carboxamide.
What is the SMILES notation for (3S)-5-bromo-N-(cyclopropylmethyl)-N-pyridin-3-yl-2,3-dihydro-1-benzofuran-3-carboxamide?
The canonical SMILES for (3S)-5-bromo-N-(cyclopropylmethyl)-N-pyridin-3-yl-2,3-dihydro-1-benzofuran-3-carboxamide is O=C([C@@H]1COc2ccc(Br)cc21)N(CC1CC1)c1cccnc1.
What is the InChIKey of (3S)-5-bromo-N-(cyclopropylmethyl)-N-pyridin-3-yl-2,3-dihydro-1-benzofuran-3-carboxamide?
The InChIKey is CSNLRGXNQPITAZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H17BrN2O2/c19-13-5-6-17-15(8-13)16(11-23-17)18(22)21(10-12-3-4-12)14-2-1-7-20-9-14/h1-2,5-9,12,16H,3-4,10-11H2/t16-/m1/s1.
What are the key properties of (3S)-5-bromo-N-(cyclopropylmethyl)-N-pyridin-3-yl-2,3-dihydro-1-benzofuran-3-carboxamide?
(3S)-5-bromo-N-(cyclopropylmethyl)-N-pyridin-3-yl-2,3-dihydro-1-benzofuran-3-carboxamide has a molecular weight of 373.25 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-bromo-N-(cyclopropylmethyl)-N-pyridin-3-yl-2,3-dihydro-1-benzofuran-3-carboxamide is sourced from PubChem (CID 97328176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).