(2S)-2-cyclopropyl-2-[[2-(1,4-oxazepan-4-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide

C20H27N5O3 — CID 126700784

IUPAC(2S)-2-cyclopropyl-2-[[2-(1,4-oxazepan-4-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide
SMILESNC(=O)[C@@H](Nc1cc2c3c(c1)nc(N1CCCOCC1)n3CCCO2)C1CC1
InChIInChI=1S/C20H27N5O3/c21-19(26)17(13-3-4-13)22-14-11-15-18-16(12-14)28-9-2-6-25(18)20(23-15)24-5-1-8-27-10-7-24/h11-13,17,22H,1-10H2,(H2,21,26)/t17-/m0/s1
InChIKeyYBWOZZIGXADUJI-KRWDZBQOSA-N
MW385.47 g/mol
LogP1.72
Rot. Bonds5

About (2S)-2-cyclopropyl-2-[[2-(1,4-oxazepan-4-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide

(2S)-2-cyclopropyl-2-[[2-(1,4-oxazepan-4-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide (PubChem CID 126700784) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is (2S)-2-cyclopropyl-2-[[2-(1,4-oxazepan-4-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide.

Molecular Properties

Compound Name(2S)-2-cyclopropyl-2-[[2-(1,4-oxazepan-4-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide
PubChem CID126700784
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Name(2S)-2-cyclopropyl-2-[[2-(1,4-oxazepan-4-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide
SMILESNC(=O)[C@@H](Nc1cc2c3c(c1)nc(N1CCCOCC1)n3CCCO2)C1CC1
InChIInChI=1S/C20H27N5O3/c21-19(26)17(13-3-4-13)22-14-11-15-18-16(12-14)28-9-2-6-25(18)20(23-15)24-5-1-8-27-10-7-24/h11-13,17,22H,1-10H2,(H2,21,26)/t17-/m0/s1
InChIKeyYBWOZZIGXADUJI-KRWDZBQOSA-N
XLogP1.72
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-cyclopropyl-2-[[2-(1,4-oxazepan-4-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclopropyl-2-[[2-(1,4-oxazepan-4-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide?
The IUPAC name of (2S)-2-cyclopropyl-2-[[2-(1,4-oxazepan-4-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide (CID 126700784) is (2S)-2-cyclopropyl-2-[[2-(1,4-oxazepan-4-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide.
What is the SMILES notation for (2S)-2-cyclopropyl-2-[[2-(1,4-oxazepan-4-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide?
The canonical SMILES for (2S)-2-cyclopropyl-2-[[2-(1,4-oxazepan-4-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide is NC(=O)[C@@H](Nc1cc2c3c(c1)nc(N1CCCOCC1)n3CCCO2)C1CC1.
What is the InChIKey of (2S)-2-cyclopropyl-2-[[2-(1,4-oxazepan-4-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide?
The InChIKey is YBWOZZIGXADUJI-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H27N5O3/c21-19(26)17(13-3-4-13)22-14-11-15-18-16(12-14)28-9-2-6-25(18)20(23-15)24-5-1-8-27-10-7-24/h11-13,17,22H,1-10H2,(H2,21,26)/t17-/m0/s1.
What are the key properties of (2S)-2-cyclopropyl-2-[[2-(1,4-oxazepan-4-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide?
(2S)-2-cyclopropyl-2-[[2-(1,4-oxazepan-4-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide has a molecular weight of 385.47 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclopropyl-2-[[2-(1,4-oxazepan-4-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide is sourced from PubChem (CID 126700784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).