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

C16H11ClFN5O2 — CID 82563839

IUPACN-(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
SMILESFc1ccc(Nc2nc3nc4cc5c(cc4n3[nH]2)OCCO5)cc1Cl
InChIInChI=1S/C16H11ClFN5O2/c17-9-5-8(1-2-10(9)18)19-15-21-16-20-11-6-13-14(25-4-3-24-13)7-12(11)23(16)22-15/h1-2,5-7H,3-4H2,(H2,19,20,21,22)
InChIKeyBYXIDRVXIKQMFR-UHFFFAOYSA-N
MW359.75 g/mol
LogP3.52
Rot. Bonds2

About 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

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 (PubChem CID 82563839) has the molecular formula C16H11ClFN5O2 and a molecular weight of 359.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID82563839
Molecular FormulaC16H11ClFN5O2
Molecular Weight359.75 g/mol
Exact Mass359.06
IUPAC NameN-(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
SMILESFc1ccc(Nc2nc3nc4cc5c(cc4n3[nH]2)OCCO5)cc1Cl
InChIInChI=1S/C16H11ClFN5O2/c17-9-5-8(1-2-10(9)18)19-15-21-16-20-11-6-13-14(25-4-3-24-13)7-12(11)23(16)22-15/h1-2,5-7H,3-4H2,(H2,19,20,21,22)
InChIKeyBYXIDRVXIKQMFR-UHFFFAOYSA-N
XLogP3.52
TPSA76.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.75
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

N-[4-[(2-methylpropan-2-yl)oxy]phenyl]-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 82563857
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
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
ethyl 2-(3-chloro-4-fluoroanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate
CID 82564034
N-(3,4-dichlorophenyl)-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine
CID 82564280
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-difluorophenyl)-6-methyl-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine
CID 82563568
6-chloro-N-[4-(trifluoromethyl)phenyl]-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine
CID 82563719
N-(3-bromophenyl)-6-chloro-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine
CID 82563731
6-N-(3-chloro-4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 29067543
N-(3-chloro-4-fluorophenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine
CID 10216482
6-chloro-N-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine
CID 82563727

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Fc1ccc(Nc2nc3nc4cc5c(cc4n3[nH]2)OCCO5)cc1Cl.
What is the InChIKey of 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?
The InChIKey is BYXIDRVXIKQMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFN5O2/c17-9-5-8(1-2-10(9)18)19-15-21-16-20-11-6-13-14(25-4-3-24-13)7-12(11)23(16)22-15/h1-2,5-7H,3-4H2,(H2,19,20,21,22).
What are the key properties of 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?
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 has a molecular weight of 359.75 g/mol, XLogP of 3.52, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 82563839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).