(3S)-8-methoxy-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide

C20H24N2O4 — CID 97192313

IUPAC(3S)-8-methoxy-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCOc1cccc2c1OC[C@@H](C(=O)N(C)Cc1noc3c1CCCC3)C2
InChIInChI=1S/C20H24N2O4/c1-22(11-16-15-7-3-4-8-17(15)26-21-16)20(23)14-10-13-6-5-9-18(24-2)19(13)25-12-14/h5-6,9,14H,3-4,7-8,10-12H2,1-2H3/t14-/m0/s1
InChIKeyVKAHFDBBZKEVPB-AWEZNQCLSA-N
MW356.42 g/mol
LogP2.77
Rot. Bonds4

About (3S)-8-methoxy-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide

(3S)-8-methoxy-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 97192313) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is (3S)-8-methoxy-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-8-methoxy-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID97192313
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name(3S)-8-methoxy-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCOc1cccc2c1OC[C@@H](C(=O)N(C)Cc1noc3c1CCCC3)C2
InChIInChI=1S/C20H24N2O4/c1-22(11-16-15-7-3-4-8-17(15)26-21-16)20(23)14-10-13-6-5-9-18(24-2)19(13)25-12-14/h5-6,9,14H,3-4,7-8,10-12H2,1-2H3/t14-/m0/s1
InChIKeyVKAHFDBBZKEVPB-AWEZNQCLSA-N
XLogP2.77
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-8-methoxy-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of (3S)-8-methoxy-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide (CID 97192313) is (3S)-8-methoxy-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for (3S)-8-methoxy-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for (3S)-8-methoxy-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide is COc1cccc2c1OC[C@@H](C(=O)N(C)Cc1noc3c1CCCC3)C2.
What is the InChIKey of (3S)-8-methoxy-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is VKAHFDBBZKEVPB-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-22(11-16-15-7-3-4-8-17(15)26-21-16)20(23)14-10-13-6-5-9-18(24-2)19(13)25-12-14/h5-6,9,14H,3-4,7-8,10-12H2,1-2H3/t14-/m0/s1.
What are the key properties of (3S)-8-methoxy-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide?
(3S)-8-methoxy-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 356.42 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-methoxy-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 97192313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).