1'-(2H-benzotriazole-5-carbonyl)-5-methoxyspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one

C20H19N5O4 — CID 66722833

IUPAC1'-(2H-benzotriazole-5-carbonyl)-5-methoxyspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESCOc1cccc2c1C(=O)NC1(CCN(C(=O)c3ccc4n[nH]nc4c3)CC1)O2
InChIInChI=1S/C20H19N5O4/c1-28-15-3-2-4-16-17(15)18(26)21-20(29-16)7-9-25(10-8-20)19(27)12-5-6-13-14(11-12)23-24-22-13/h2-6,11H,7-10H2,1H3,(H,21,26)(H,22,23,24)
InChIKeyCWQDZBMFHCCDMQ-UHFFFAOYSA-N
MW393.40 g/mol
LogP1.72
Rot. Bonds2

About 1'-(2H-benzotriazole-5-carbonyl)-5-methoxyspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one

1'-(2H-benzotriazole-5-carbonyl)-5-methoxyspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one (PubChem CID 66722833) has the molecular formula C20H19N5O4 and a molecular weight of 393.40 g/mol. Its IUPAC name is 1'-(2H-benzotriazole-5-carbonyl)-5-methoxyspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-(2H-benzotriazole-5-carbonyl)-5-methoxyspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
PubChem CID66722833
Molecular FormulaC20H19N5O4
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC Name1'-(2H-benzotriazole-5-carbonyl)-5-methoxyspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESCOc1cccc2c1C(=O)NC1(CCN(C(=O)c3ccc4n[nH]nc4c3)CC1)O2
InChIInChI=1S/C20H19N5O4/c1-28-15-3-2-4-16-17(15)18(26)21-20(29-16)7-9-25(10-8-20)19(27)12-5-6-13-14(11-12)23-24-22-13/h2-6,11H,7-10H2,1H3,(H,21,26)(H,22,23,24)
InChIKeyCWQDZBMFHCCDMQ-UHFFFAOYSA-N
XLogP1.72
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1'-(2H-benzotriazole-5-carbonyl)-5-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 46884680
5-methoxy-1'-(3-methyl-2H-indazole-6-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 46884619
N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-1H-1,2,3-benzotriazole-5-carboxamide
CID 72855560
N-(1-benzylpiperidin-4-yl)-6-methoxy-2H-benzotriazole-5-carboxamide
CID 6410786
[4-(trifluoromethoxy)phenyl]methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate
CID 49764423
[4-(difluoromethoxy)phenyl]methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate
CID 66600738
[4-(trifluoromethoxy)phenyl]methyl 4-[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]piperidine-1-carboxylate
CID 66600841
[2-methoxy-4-(trifluoromethoxy)phenyl]methyl (3aS,7aS)-2-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
CID 118555813
[2-methoxy-4-(trifluoromethoxy)phenyl]methyl 2-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
CID 118555814
[2-methoxy-4-(trifluoromethoxy)phenyl]methyl (3aR,7aR)-2-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
CID 118555817
N-[(3S,4R)-1-(2H-benzotriazole-5-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide
CID 134278631
N-[(4-benzylmorpholin-2-yl)methyl]-6-methoxy-2H-benzotriazole-5-carboxamide
CID 44279585

Frequently Asked Questions

What is the IUPAC name of 1'-(2H-benzotriazole-5-carbonyl)-5-methoxyspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The IUPAC name of 1'-(2H-benzotriazole-5-carbonyl)-5-methoxyspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one (CID 66722833) is 1'-(2H-benzotriazole-5-carbonyl)-5-methoxyspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-(2H-benzotriazole-5-carbonyl)-5-methoxyspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-(2H-benzotriazole-5-carbonyl)-5-methoxyspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one is COc1cccc2c1C(=O)NC1(CCN(C(=O)c3ccc4n[nH]nc4c3)CC1)O2.
What is the InChIKey of 1'-(2H-benzotriazole-5-carbonyl)-5-methoxyspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The InChIKey is CWQDZBMFHCCDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4/c1-28-15-3-2-4-16-17(15)18(26)21-20(29-16)7-9-25(10-8-20)19(27)12-5-6-13-14(11-12)23-24-22-13/h2-6,11H,7-10H2,1H3,(H,21,26)(H,22,23,24).
What are the key properties of 1'-(2H-benzotriazole-5-carbonyl)-5-methoxyspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
1'-(2H-benzotriazole-5-carbonyl)-5-methoxyspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one has a molecular weight of 393.40 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2H-benzotriazole-5-carbonyl)-5-methoxyspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one is sourced from PubChem (CID 66722833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).