2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-yl naphthalene-1-carboxylate

C20H22N2O2 — CID 140802898

IUPAC2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-yl naphthalene-1-carboxylate
SMILESO=C(OC1CCCCC2=NCCCN21)c1cccc2ccccc12
InChIInChI=1S/C20H22N2O2/c23-20(17-10-5-8-15-7-1-2-9-16(15)17)24-19-12-4-3-11-18-21-13-6-14-22(18)19/h1-2,5,7-10,19H,3-4,6,11-14H2
InChIKeyIADINPOEWQSVFR-UHFFFAOYSA-N
MW322.41 g/mol
LogP4.00
Rot. Bonds2

About 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-yl naphthalene-1-carboxylate

2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-yl naphthalene-1-carboxylate (PubChem CID 140802898) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-yl naphthalene-1-carboxylate.

Molecular Properties

Compound Name2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-yl naphthalene-1-carboxylate
PubChem CID140802898
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-yl naphthalene-1-carboxylate
SMILESO=C(OC1CCCCC2=NCCCN21)c1cccc2ccccc12
InChIInChI=1S/C20H22N2O2/c23-20(17-10-5-8-15-7-1-2-9-16(15)17)24-19-12-4-3-11-18-21-13-6-14-22(18)19/h1-2,5,7-10,19H,3-4,6,11-14H2
InChIKeyIADINPOEWQSVFR-UHFFFAOYSA-N
XLogP4.00
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-yl naphthalene-1-carboxylate?
The IUPAC name of 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-yl naphthalene-1-carboxylate (CID 140802898) is 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-yl naphthalene-1-carboxylate.
What is the SMILES notation for 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-yl naphthalene-1-carboxylate?
The canonical SMILES for 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-yl naphthalene-1-carboxylate is O=C(OC1CCCCC2=NCCCN21)c1cccc2ccccc12.
What is the InChIKey of 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-yl naphthalene-1-carboxylate?
The InChIKey is IADINPOEWQSVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c23-20(17-10-5-8-15-7-1-2-9-16(15)17)24-19-12-4-3-11-18-21-13-6-14-22(18)19/h1-2,5,7-10,19H,3-4,6,11-14H2.
What are the key properties of 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-yl naphthalene-1-carboxylate?
2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-yl naphthalene-1-carboxylate has a molecular weight of 322.41 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-yl naphthalene-1-carboxylate is sourced from PubChem (CID 140802898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).