N-benzyl-4,6-dioxa-10,11,13,15-tetrazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,12,14-pentaen-12-amine

C16H13N5O2 — CID 82563801

IUPACN-benzyl-4,6-dioxa-10,11,13,15-tetrazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,12,14-pentaen-12-amine
SMILESc1ccc(CNc2nc3nc4cc5c(cc4n3[nH]2)OCO5)cc1
InChIInChI=1S/C16H13N5O2/c1-2-4-10(5-3-1)8-17-15-19-16-18-11-6-13-14(23-9-22-13)7-12(11)21(16)20-15/h1-7H,8-9H2,(H2,17,18,19,20)
InChIKeyBQTPXBZXLVIRDD-UHFFFAOYSA-N
MW307.31 g/mol
LogP2.55
Rot. Bonds3

About N-benzyl-4,6-dioxa-10,11,13,15-tetrazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,12,14-pentaen-12-amine

N-benzyl-4,6-dioxa-10,11,13,15-tetrazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,12,14-pentaen-12-amine (PubChem CID 82563801) has the molecular formula C16H13N5O2 and a molecular weight of 307.31 g/mol. Its IUPAC name is N-benzyl-4,6-dioxa-10,11,13,15-tetrazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,12,14-pentaen-12-amine.

Molecular Properties

Compound NameN-benzyl-4,6-dioxa-10,11,13,15-tetrazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,12,14-pentaen-12-amine
PubChem CID82563801
Molecular FormulaC16H13N5O2
Molecular Weight307.31 g/mol
Exact Mass307.11
IUPAC NameN-benzyl-4,6-dioxa-10,11,13,15-tetrazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,12,14-pentaen-12-amine
SMILESc1ccc(CNc2nc3nc4cc5c(cc4n3[nH]2)OCO5)cc1
InChIInChI=1S/C16H13N5O2/c1-2-4-10(5-3-1)8-17-15-19-16-18-11-6-13-14(23-9-22-13)7-12(11)21(16)20-15/h1-7H,8-9H2,(H2,17,18,19,20)
InChIKeyBQTPXBZXLVIRDD-UHFFFAOYSA-N
XLogP2.55
TPSA76.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-benzyl-4,6-dioxa-10,11,13,15-tetrazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,12,14-pentaen-12-amine with MolForge

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Related Compounds

N-(2-fluorophenyl)-4,6-dioxa-10,11,13,15-tetrazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,12,14-pentaen-12-amine
CID 82563753
3-(4,6-dioxa-10,11,13,15-tetrazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,12,14-pentaen-12-ylamino)benzonitrile
CID 82563756
N-[3-(4,6-dioxa-10,11,13,15-tetrazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,12,14-pentaen-12-ylamino)phenyl]acetamide
CID 82563778
2-[(4-fluorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylic acid
CID 82563998
N-cyclopropyl-4,7-dioxa-11,12,14,16-tetrazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),9,13,15-pentaen-13-amine
CID 82563863
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-benzylpyrimidine-2,4-diamine
CID 112889574
N-(3-chloro-4-fluorophenyl)-4,7-dioxa-11,12,14,16-tetrazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),9,13,15-pentaen-13-amine
CID 82563839
6,7-dimethoxy-N-(2-methyl-2-phenylpropyl)-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine
CID 82563945
2-[(4-methylphenyl)methylamino]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 5122601
N-[[4-(trifluoromethyl)phenyl]methyl]-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine
CID 82564457
2-[(4-chlorophenyl)methylamino]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 3357859
2-[(4-phenylphenyl)methylamino]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 162357305

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4,6-dioxa-10,11,13,15-tetrazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,12,14-pentaen-12-amine?
The IUPAC name of N-benzyl-4,6-dioxa-10,11,13,15-tetrazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,12,14-pentaen-12-amine (CID 82563801) is N-benzyl-4,6-dioxa-10,11,13,15-tetrazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,12,14-pentaen-12-amine.
What is the SMILES notation for N-benzyl-4,6-dioxa-10,11,13,15-tetrazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,12,14-pentaen-12-amine?
The canonical SMILES for N-benzyl-4,6-dioxa-10,11,13,15-tetrazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,12,14-pentaen-12-amine is c1ccc(CNc2nc3nc4cc5c(cc4n3[nH]2)OCO5)cc1.
What is the InChIKey of N-benzyl-4,6-dioxa-10,11,13,15-tetrazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,12,14-pentaen-12-amine?
The InChIKey is BQTPXBZXLVIRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O2/c1-2-4-10(5-3-1)8-17-15-19-16-18-11-6-13-14(23-9-22-13)7-12(11)21(16)20-15/h1-7H,8-9H2,(H2,17,18,19,20).
What are the key properties of N-benzyl-4,6-dioxa-10,11,13,15-tetrazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,12,14-pentaen-12-amine?
N-benzyl-4,6-dioxa-10,11,13,15-tetrazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,12,14-pentaen-12-amine has a molecular weight of 307.31 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4,6-dioxa-10,11,13,15-tetrazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,12,14-pentaen-12-amine is sourced from PubChem (CID 82563801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).