1'-ethyl-7-methyl-4-[(2-propylpyrimidin-5-yl)methyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]

C24H34N4O — CID 95853848

IUPAC1'-ethyl-7-methyl-4-[(2-propylpyrimidin-5-yl)methyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]
SMILESCCCc1ncc(CN2Cc3cc(C)ccc3OC3(CCN(CC)CC3)C2)cn1
InChIInChI=1S/C24H34N4O/c1-4-6-23-25-14-20(15-26-23)16-28-17-21-13-19(3)7-8-22(21)29-24(18-28)9-11-27(5-2)12-10-24/h7-8,13-15H,4-6,9-12,16-18H2,1-3H3
InChIKeyKUUOMXFSBGYSOK-UHFFFAOYSA-N
MW394.56 g/mol
LogP3.99
Rot. Bonds5

About 1'-ethyl-7-methyl-4-[(2-propylpyrimidin-5-yl)methyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]

1'-ethyl-7-methyl-4-[(2-propylpyrimidin-5-yl)methyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine] (PubChem CID 95853848) has the molecular formula C24H34N4O and a molecular weight of 394.56 g/mol. Its IUPAC name is 1'-ethyl-7-methyl-4-[(2-propylpyrimidin-5-yl)methyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine].

Molecular Properties

Compound Name1'-ethyl-7-methyl-4-[(2-propylpyrimidin-5-yl)methyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]
PubChem CID95853848
Molecular FormulaC24H34N4O
Molecular Weight394.56 g/mol
Exact Mass394.27
IUPAC Name1'-ethyl-7-methyl-4-[(2-propylpyrimidin-5-yl)methyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]
SMILESCCCc1ncc(CN2Cc3cc(C)ccc3OC3(CCN(CC)CC3)C2)cn1
InChIInChI=1S/C24H34N4O/c1-4-6-23-25-14-20(15-26-23)16-28-17-21-13-19(3)7-8-22(21)29-24(18-28)9-11-27(5-2)12-10-24/h7-8,13-15H,4-6,9-12,16-18H2,1-3H3
InChIKeyKUUOMXFSBGYSOK-UHFFFAOYSA-N
XLogP3.99
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1'-ethyl-7-methyl-4-(thiophen-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine];hydrochloride
CID 171667286
1'-ethyl-7-methyl-4-(oxolan-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]
CID 110234258
7-methyl-4-methylsulfonyl-1'-(2-pyrrolidin-1-ylethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]
CID 92559990
1'-methyl-4-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]
CID 46965684
1-[(2R)-7-methyl-1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone
CID 95796947
propan-2-yl 2-(4-acetyl-7-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)acetate
CID 95854095
ethane;1'-(2-fluoroethyl)-5-methylspiro[3H-1-benzofuran-2,4'-piperidine]
CID 145338251
3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(4-methylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70746992
(2S)-4-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methoxy-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]
CID 95854154
4-[(4-ethoxy-3-methoxyphenyl)methyl]-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine];hydrochloride
CID 171667283
1'-ethyl-6-methylspiro[3,4-dihydrochromene-2,4'-azepane]-4-amine
CID 114709709
8-[(2-ethylpyrimidin-5-yl)methyl]-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70707070

Frequently Asked Questions

What is the IUPAC name of 1'-ethyl-7-methyl-4-[(2-propylpyrimidin-5-yl)methyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]?
The IUPAC name of 1'-ethyl-7-methyl-4-[(2-propylpyrimidin-5-yl)methyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine] (CID 95853848) is 1'-ethyl-7-methyl-4-[(2-propylpyrimidin-5-yl)methyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine].
What is the SMILES notation for 1'-ethyl-7-methyl-4-[(2-propylpyrimidin-5-yl)methyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]?
The canonical SMILES for 1'-ethyl-7-methyl-4-[(2-propylpyrimidin-5-yl)methyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine] is CCCc1ncc(CN2Cc3cc(C)ccc3OC3(CCN(CC)CC3)C2)cn1.
What is the InChIKey of 1'-ethyl-7-methyl-4-[(2-propylpyrimidin-5-yl)methyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]?
The InChIKey is KUUOMXFSBGYSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O/c1-4-6-23-25-14-20(15-26-23)16-28-17-21-13-19(3)7-8-22(21)29-24(18-28)9-11-27(5-2)12-10-24/h7-8,13-15H,4-6,9-12,16-18H2,1-3H3.
What are the key properties of 1'-ethyl-7-methyl-4-[(2-propylpyrimidin-5-yl)methyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]?
1'-ethyl-7-methyl-4-[(2-propylpyrimidin-5-yl)methyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine] has a molecular weight of 394.56 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-ethyl-7-methyl-4-[(2-propylpyrimidin-5-yl)methyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine] is sourced from PubChem (CID 95853848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).