trans-(1R,2R)-2-[4-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]benzoyl]cyclopentane-1-carboxylic acid

C28H26N2O5 — CID 66678194

IUPACtrans-(1R,2R)-2-[4-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]benzoyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CCC[C@H]1C(=O)c1ccc(-c2ccc3c(c2)OCCN3C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C28H26N2O5/c31-26(22-7-4-8-23(22)27(32)33)19-11-9-18(10-12-19)20-13-14-24-25(17-20)35-16-15-30(24)28(34)29-21-5-2-1-3-6-21/h1-3,5-6,9-14,17,22-23H,4,7-8,15-16H2,(H,29,34)(H,32,33)/t22-,23-/m1/s1
InChIKeySADJVSZBLBNJOK-DHIUTWEWSA-N
MW470.53 g/mol
LogP5.47
Rot. Bonds5

About trans-(1R,2R)-2-[4-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]benzoyl]cyclopentane-1-carboxylic acid

trans-(1R,2R)-2-[4-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]benzoyl]cyclopentane-1-carboxylic acid (PubChem CID 66678194) has the molecular formula C28H26N2O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]benzoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[4-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]benzoyl]cyclopentane-1-carboxylic acid
PubChem CID66678194
Molecular FormulaC28H26N2O5
Molecular Weight470.53 g/mol
Exact Mass470.18
IUPAC Nametrans-(1R,2R)-2-[4-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]benzoyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CCC[C@H]1C(=O)c1ccc(-c2ccc3c(c2)OCCN3C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C28H26N2O5/c31-26(22-7-4-8-23(22)27(32)33)19-11-9-18(10-12-19)20-13-14-24-25(17-20)35-16-15-30(24)28(34)29-21-5-2-1-3-6-21/h1-3,5-6,9-14,17,22-23H,4,7-8,15-16H2,(H,29,34)(H,32,33)/t22-,23-/m1/s1
InChIKeySADJVSZBLBNJOK-DHIUTWEWSA-N
XLogP5.47
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[4-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]benzoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[4-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]benzoyl]cyclopentane-1-carboxylic acid (CID 66678194) is trans-(1R,2R)-2-[4-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]benzoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[4-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]benzoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[4-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]benzoyl]cyclopentane-1-carboxylic acid is O=C(O)[C@@H]1CCC[C@H]1C(=O)c1ccc(-c2ccc3c(c2)OCCN3C(=O)Nc2ccccc2)cc1.
What is the InChIKey of trans-(1R,2R)-2-[4-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]benzoyl]cyclopentane-1-carboxylic acid?
The InChIKey is SADJVSZBLBNJOK-DHIUTWEWSA-N. The full InChI is InChI=1S/C28H26N2O5/c31-26(22-7-4-8-23(22)27(32)33)19-11-9-18(10-12-19)20-13-14-24-25(17-20)35-16-15-30(24)28(34)29-21-5-2-1-3-6-21/h1-3,5-6,9-14,17,22-23H,4,7-8,15-16H2,(H,29,34)(H,32,33)/t22-,23-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[4-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]benzoyl]cyclopentane-1-carboxylic acid?
trans-(1R,2R)-2-[4-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]benzoyl]cyclopentane-1-carboxylic acid has a molecular weight of 470.53 g/mol, XLogP of 5.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[4-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]benzoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 66678194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).