1-[4-[6-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]phenyl]cyclopropane-1-carboxylic acid

C32H30N2O7 — CID 71265181

IUPAC1-[4-[6-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)c3c2OCCCO3)c1NC(=O)OC(C)c1ccccc1
InChIInChI=1S/C32H30N2O7/c1-19-26(33-31(37)40-20(2)21-7-4-3-5-8-21)27(41-34-19)25-14-13-24(28-29(25)39-18-6-17-38-28)22-9-11-23(12-10-22)32(15-16-32)30(35)36/h3-5,7-14,20H,6,15-18H2,1-2H3,(H,33,37)(H,35,36)
InChIKeyDQYFIRWOVZMALB-UHFFFAOYSA-N
MW554.60 g/mol
LogP6.90
Rot. Bonds7

About 1-[4-[6-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[6-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 71265181) has the molecular formula C32H30N2O7 and a molecular weight of 554.60 g/mol. Its IUPAC name is 1-[4-[6-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[6-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID71265181
Molecular FormulaC32H30N2O7
Molecular Weight554.60 g/mol
Exact Mass554.21
IUPAC Name1-[4-[6-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)c3c2OCCCO3)c1NC(=O)OC(C)c1ccccc1
InChIInChI=1S/C32H30N2O7/c1-19-26(33-31(37)40-20(2)21-7-4-3-5-8-21)27(41-34-19)25-14-13-24(28-29(25)39-18-6-17-38-28)22-9-11-23(12-10-22)32(15-16-32)30(35)36/h3-5,7-14,20H,6,15-18H2,1-2H3,(H,33,37)(H,35,36)
InChIKeyDQYFIRWOVZMALB-UHFFFAOYSA-N
XLogP6.90
TPSA120.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.60
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[6-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]phenyl]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[6-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]phenyl]cyclopropane-1-carboxylic acid (CID 71265181) is 1-[4-[6-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[6-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[6-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]phenyl]cyclopropane-1-carboxylic acid is Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)c3c2OCCCO3)c1NC(=O)OC(C)c1ccccc1.
What is the InChIKey of 1-[4-[6-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is DQYFIRWOVZMALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O7/c1-19-26(33-31(37)40-20(2)21-7-4-3-5-8-21)27(41-34-19)25-14-13-24(28-29(25)39-18-6-17-38-28)22-9-11-23(12-10-22)32(15-16-32)30(35)36/h3-5,7-14,20H,6,15-18H2,1-2H3,(H,33,37)(H,35,36).
What are the key properties of 1-[4-[6-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[6-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 554.60 g/mol, XLogP of 6.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71265181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).