2-[(5R)-4-[2-[3-(cyclopropylmethoxycarbonyl)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid

C24H24F3N3O5 — CID 118721530

IUPAC2-[(5R)-4-[2-[3-(cyclopropylmethoxycarbonyl)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid
SMILESO=C(O)C[C@@H]1c2ccc(C(F)(F)F)nc2NCCN1C(=O)Cc1cccc(C(=O)OCC2CC2)c1
InChIInChI=1S/C24H24F3N3O5/c25-24(26,27)19-7-6-17-18(12-21(32)33)30(9-8-28-22(17)29-19)20(31)11-15-2-1-3-16(10-15)23(34)35-13-14-4-5-14/h1-3,6-7,10,14,18H,4-5,8-9,11-13H2,(H,28,29)(H,32,33)/t18-/m1/s1
InChIKeyBHHOJBVOBUMJRY-GOSISDBHSA-N
MW491.47 g/mol
LogP3.68
Rot. Bonds7

About 2-[(5R)-4-[2-[3-(cyclopropylmethoxycarbonyl)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid

2-[(5R)-4-[2-[3-(cyclopropylmethoxycarbonyl)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid (PubChem CID 118721530) has the molecular formula C24H24F3N3O5 and a molecular weight of 491.47 g/mol. Its IUPAC name is 2-[(5R)-4-[2-[3-(cyclopropylmethoxycarbonyl)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(5R)-4-[2-[3-(cyclopropylmethoxycarbonyl)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid
PubChem CID118721530
Molecular FormulaC24H24F3N3O5
Molecular Weight491.47 g/mol
Exact Mass491.17
IUPAC Name2-[(5R)-4-[2-[3-(cyclopropylmethoxycarbonyl)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid
SMILESO=C(O)C[C@@H]1c2ccc(C(F)(F)F)nc2NCCN1C(=O)Cc1cccc(C(=O)OCC2CC2)c1
InChIInChI=1S/C24H24F3N3O5/c25-24(26,27)19-7-6-17-18(12-21(32)33)30(9-8-28-22(17)29-19)20(31)11-15-2-1-3-16(10-15)23(34)35-13-14-4-5-14/h1-3,6-7,10,14,18H,4-5,8-9,11-13H2,(H,28,29)(H,32,33)/t18-/m1/s1
InChIKeyBHHOJBVOBUMJRY-GOSISDBHSA-N
XLogP3.68
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.47
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(5R)-4-[2-[3-(cyclopropylmethoxycarbonyl)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-4-[2-[3-(cyclopropylmethoxycarbonyl)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid?
The IUPAC name of 2-[(5R)-4-[2-[3-(cyclopropylmethoxycarbonyl)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid (CID 118721530) is 2-[(5R)-4-[2-[3-(cyclopropylmethoxycarbonyl)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid.
What is the SMILES notation for 2-[(5R)-4-[2-[3-(cyclopropylmethoxycarbonyl)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid?
The canonical SMILES for 2-[(5R)-4-[2-[3-(cyclopropylmethoxycarbonyl)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid is O=C(O)C[C@@H]1c2ccc(C(F)(F)F)nc2NCCN1C(=O)Cc1cccc(C(=O)OCC2CC2)c1.
What is the InChIKey of 2-[(5R)-4-[2-[3-(cyclopropylmethoxycarbonyl)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid?
The InChIKey is BHHOJBVOBUMJRY-GOSISDBHSA-N. The full InChI is InChI=1S/C24H24F3N3O5/c25-24(26,27)19-7-6-17-18(12-21(32)33)30(9-8-28-22(17)29-19)20(31)11-15-2-1-3-16(10-15)23(34)35-13-14-4-5-14/h1-3,6-7,10,14,18H,4-5,8-9,11-13H2,(H,28,29)(H,32,33)/t18-/m1/s1.
What are the key properties of 2-[(5R)-4-[2-[3-(cyclopropylmethoxycarbonyl)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid?
2-[(5R)-4-[2-[3-(cyclopropylmethoxycarbonyl)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid has a molecular weight of 491.47 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-4-[2-[3-(cyclopropylmethoxycarbonyl)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid is sourced from PubChem (CID 118721530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).