N-cyclopropyl-2-[(2S)-8-methoxy-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl]acetamide

C20H25N3O5 — CID 92598705

IUPACN-cyclopropyl-2-[(2S)-8-methoxy-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl]acetamide
SMILESCOc1ccc2c(c1)O[C@]1(CCC(=O)N(CC(=O)NC3CC3)CC1)CNC2=O
InChIInChI=1S/C20H25N3O5/c1-27-14-4-5-15-16(10-14)28-20(12-21-19(15)26)7-6-18(25)23(9-8-20)11-17(24)22-13-2-3-13/h4-5,10,13H,2-3,6-9,11-12H2,1H3,(H,21,26)(H,22,24)/t20-/m0/s1
InChIKeyKACSFIXONLKALO-FQEVSTJZSA-N
MW387.44 g/mol
LogP0.85
Rot. Bonds4

About N-cyclopropyl-2-[(2S)-8-methoxy-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl]acetamide

N-cyclopropyl-2-[(2S)-8-methoxy-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl]acetamide (PubChem CID 92598705) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is N-cyclopropyl-2-[(2S)-8-methoxy-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[(2S)-8-methoxy-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl]acetamide
PubChem CID92598705
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC NameN-cyclopropyl-2-[(2S)-8-methoxy-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl]acetamide
SMILESCOc1ccc2c(c1)O[C@]1(CCC(=O)N(CC(=O)NC3CC3)CC1)CNC2=O
InChIInChI=1S/C20H25N3O5/c1-27-14-4-5-15-16(10-14)28-20(12-21-19(15)26)7-6-18(25)23(9-8-20)11-17(24)22-13-2-3-13/h4-5,10,13H,2-3,6-9,11-12H2,1H3,(H,21,26)(H,22,24)/t20-/m0/s1
InChIKeyKACSFIXONLKALO-FQEVSTJZSA-N
XLogP0.85
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[(2S)-8-methoxy-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl]acetamide?
The IUPAC name of N-cyclopropyl-2-[(2S)-8-methoxy-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl]acetamide (CID 92598705) is N-cyclopropyl-2-[(2S)-8-methoxy-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl]acetamide.
What is the SMILES notation for N-cyclopropyl-2-[(2S)-8-methoxy-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl]acetamide?
The canonical SMILES for N-cyclopropyl-2-[(2S)-8-methoxy-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl]acetamide is COc1ccc2c(c1)O[C@]1(CCC(=O)N(CC(=O)NC3CC3)CC1)CNC2=O.
What is the InChIKey of N-cyclopropyl-2-[(2S)-8-methoxy-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl]acetamide?
The InChIKey is KACSFIXONLKALO-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-27-14-4-5-15-16(10-14)28-20(12-21-19(15)26)7-6-18(25)23(9-8-20)11-17(24)22-13-2-3-13/h4-5,10,13H,2-3,6-9,11-12H2,1H3,(H,21,26)(H,22,24)/t20-/m0/s1.
What are the key properties of N-cyclopropyl-2-[(2S)-8-methoxy-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl]acetamide?
N-cyclopropyl-2-[(2S)-8-methoxy-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl]acetamide has a molecular weight of 387.44 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[(2S)-8-methoxy-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl]acetamide is sourced from PubChem (CID 92598705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).