2-(cyclopropylmethylamino)-7-[(3S)-oxolan-3-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid

C18H25N3O3 — CID 97463981

IUPAC2-(cyclopropylmethylamino)-7-[(3S)-oxolan-3-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
SMILESO=C(O)c1cc2c(nc1NCC1CC1)CCN([C@H]1CCOC1)CC2
InChIInChI=1S/C18H25N3O3/c22-18(23)15-9-13-3-6-21(14-5-8-24-11-14)7-4-16(13)20-17(15)19-10-12-1-2-12/h9,12,14H,1-8,10-11H2,(H,19,20)(H,22,23)/t14-/m0/s1
InChIKeyFSIPVUSKEUHXAW-AWEZNQCLSA-N
MW331.42 g/mol
LogP1.79
Rot. Bonds5

About 2-(cyclopropylmethylamino)-7-[(3S)-oxolan-3-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid

2-(cyclopropylmethylamino)-7-[(3S)-oxolan-3-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid (PubChem CID 97463981) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-(cyclopropylmethylamino)-7-[(3S)-oxolan-3-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid.

Molecular Properties

Compound Name2-(cyclopropylmethylamino)-7-[(3S)-oxolan-3-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
PubChem CID97463981
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name2-(cyclopropylmethylamino)-7-[(3S)-oxolan-3-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
SMILESO=C(O)c1cc2c(nc1NCC1CC1)CCN([C@H]1CCOC1)CC2
InChIInChI=1S/C18H25N3O3/c22-18(23)15-9-13-3-6-21(14-5-8-24-11-14)7-4-16(13)20-17(15)19-10-12-1-2-12/h9,12,14H,1-8,10-11H2,(H,19,20)(H,22,23)/t14-/m0/s1
InChIKeyFSIPVUSKEUHXAW-AWEZNQCLSA-N
XLogP1.79
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethylamino)-7-[(3S)-oxolan-3-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
The IUPAC name of 2-(cyclopropylmethylamino)-7-[(3S)-oxolan-3-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid (CID 97463981) is 2-(cyclopropylmethylamino)-7-[(3S)-oxolan-3-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid.
What is the SMILES notation for 2-(cyclopropylmethylamino)-7-[(3S)-oxolan-3-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
The canonical SMILES for 2-(cyclopropylmethylamino)-7-[(3S)-oxolan-3-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid is O=C(O)c1cc2c(nc1NCC1CC1)CCN([C@H]1CCOC1)CC2.
What is the InChIKey of 2-(cyclopropylmethylamino)-7-[(3S)-oxolan-3-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
The InChIKey is FSIPVUSKEUHXAW-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25N3O3/c22-18(23)15-9-13-3-6-21(14-5-8-24-11-14)7-4-16(13)20-17(15)19-10-12-1-2-12/h9,12,14H,1-8,10-11H2,(H,19,20)(H,22,23)/t14-/m0/s1.
What are the key properties of 2-(cyclopropylmethylamino)-7-[(3S)-oxolan-3-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
2-(cyclopropylmethylamino)-7-[(3S)-oxolan-3-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid has a molecular weight of 331.42 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethylamino)-7-[(3S)-oxolan-3-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid is sourced from PubChem (CID 97463981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).