butanedioic acid;(2S)-N,2-dimethyl-N-propan-2-yl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-amine

C17H27N3O5 — CID 67280253

IUPACbutanedioic acid;(2S)-N,2-dimethyl-N-propan-2-yl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-amine
SMILESCC(C)N(C)c1ccc2c(n1)O[C@@H](C)CNC2.O=C(O)CCC(=O)O
InChIInChI=1S/C13H21N3O.C4H6O4/c1-9(2)16(4)12-6-5-11-8-14-7-10(3)17-13(11)15-12;5-3(6)1-2-4(7)8/h5-6,9-10,14H,7-8H2,1-4H3;1-2H2,(H,5,6)(H,7,8)/t10-;/m0./s1
InChIKeyKTFVPTRPWZZCAR-PPHPATTJSA-N
MW353.42 g/mol
LogP1.73
Rot. Bonds5

About butanedioic acid;(2S)-N,2-dimethyl-N-propan-2-yl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-amine

butanedioic acid;(2S)-N,2-dimethyl-N-propan-2-yl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-amine (PubChem CID 67280253) has the molecular formula C17H27N3O5 and a molecular weight of 353.42 g/mol. Its IUPAC name is butanedioic acid;(2S)-N,2-dimethyl-N-propan-2-yl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-amine.

Molecular Properties

Compound Namebutanedioic acid;(2S)-N,2-dimethyl-N-propan-2-yl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-amine
PubChem CID67280253
Molecular FormulaC17H27N3O5
Molecular Weight353.42 g/mol
Exact Mass353.20
IUPAC Namebutanedioic acid;(2S)-N,2-dimethyl-N-propan-2-yl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-amine
SMILESCC(C)N(C)c1ccc2c(n1)O[C@@H](C)CNC2.O=C(O)CCC(=O)O
InChIInChI=1S/C13H21N3O.C4H6O4/c1-9(2)16(4)12-6-5-11-8-14-7-10(3)17-13(11)15-12;5-3(6)1-2-4(7)8/h5-6,9-10,14H,7-8H2,1-4H3;1-2H2,(H,5,6)(H,7,8)/t10-;/m0./s1
InChIKeyKTFVPTRPWZZCAR-PPHPATTJSA-N
XLogP1.73
TPSA111.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;(2S)-N,2-dimethyl-N-propan-2-yl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-amine?
The IUPAC name of butanedioic acid;(2S)-N,2-dimethyl-N-propan-2-yl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-amine (CID 67280253) is butanedioic acid;(2S)-N,2-dimethyl-N-propan-2-yl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-amine.
What is the SMILES notation for butanedioic acid;(2S)-N,2-dimethyl-N-propan-2-yl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-amine?
The canonical SMILES for butanedioic acid;(2S)-N,2-dimethyl-N-propan-2-yl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-amine is CC(C)N(C)c1ccc2c(n1)O[C@@H](C)CNC2.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;(2S)-N,2-dimethyl-N-propan-2-yl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-amine?
The InChIKey is KTFVPTRPWZZCAR-PPHPATTJSA-N. The full InChI is InChI=1S/C13H21N3O.C4H6O4/c1-9(2)16(4)12-6-5-11-8-14-7-10(3)17-13(11)15-12;5-3(6)1-2-4(7)8/h5-6,9-10,14H,7-8H2,1-4H3;1-2H2,(H,5,6)(H,7,8)/t10-;/m0./s1.
What are the key properties of butanedioic acid;(2S)-N,2-dimethyl-N-propan-2-yl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-amine?
butanedioic acid;(2S)-N,2-dimethyl-N-propan-2-yl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-amine has a molecular weight of 353.42 g/mol, XLogP of 1.73, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;(2S)-N,2-dimethyl-N-propan-2-yl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-amine is sourced from PubChem (CID 67280253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).