1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2R,4S)-7-methoxy-2-(1,4-oxazepane-2-carbonyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide

C27H28F2N2O7 — CID 151175406

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2R,4S)-7-methoxy-2-(1,4-oxazepane-2-carbonyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2R,4S)-7-methoxy-2-(1,4-oxazepane-2-carbonyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide (PubChem CID 151175406) has the molecular formula C27H28F2N2O7 and a molecular weight of 530.52 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2R,4S)-7-methoxy-2-(1,4-oxazepane-2-carbonyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2R,4S)-7-methoxy-2-(1,4-oxazepane-2-carbonyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide
• PubChem CID: 151175406
• Molecular Formula: C27H28F2N2O7
• Molecular Weight: 530.52 g/mol
• Exact Mass: 530.19
• IUPAC Name: 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2R,4S)-7-methoxy-2-(1,4-oxazepane-2-carbonyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide
• SMILES: COc1ccc2c(c1)O[C@@H](C(=O)C1CNCCCO1)C[C@@H]2NC(=O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
• InChI: InChI=1S/C27H28F2N2O7/c1-34-16-4-5-17-18(13-22(36-20(17)12-16)24(32)23-14-30-9-2-10-35-23)31-25(33)26(7-8-26)15-3-6-19-21(11-15)38-27(28,29)37-19/h3-6,11-12,18,22-23,30H,2,7-10,13-14H2,1H3,(H,31,33)/t18-,22+,23?/m0/s1
• InChIKey: NDDXXUJNULARPG-FQCMXHLOSA-N
• XLogP: 3.00
• TPSA: 104.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.52
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2R,4S)-7-methoxy-2-(1,4-oxazepane-2-carbonyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide?

The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2R,4S)-7-methoxy-2-(1,4-oxazepane-2-carbonyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide (CID 151175406) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2R,4S)-7-methoxy-2-(1,4-oxazepane-2-carbonyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2R,4S)-7-methoxy-2-(1,4-oxazepane-2-carbonyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2R,4S)-7-methoxy-2-(1,4-oxazepane-2-carbonyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide is COc1ccc2c(c1)O[C@@H](C(=O)C1CNCCCO1)C[C@@H]2NC(=O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.

What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2R,4S)-7-methoxy-2-(1,4-oxazepane-2-carbonyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide?

The InChIKey is NDDXXUJNULARPG-FQCMXHLOSA-N. The full InChI is InChI=1S/C27H28F2N2O7/c1-34-16-4-5-17-18(13-22(36-20(17)12-16)24(32)23-14-30-9-2-10-35-23)31-25(33)26(7-8-26)15-3-6-19-21(11-15)38-27(28,29)37-19/h3-6,11-12,18,22-23,30H,2,7-10,13-14H2,1H3,(H,31,33)/t18-,22+,23?/m0/s1.

What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2R,4S)-7-methoxy-2-(1,4-oxazepane-2-carbonyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide?

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2R,4S)-7-methoxy-2-(1,4-oxazepane-2-carbonyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide has a molecular weight of 530.52 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2R,4S)-7-methoxy-2-(1,4-oxazepane-2-carbonyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 151175406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).