10-chloro-12-(difluoromethoxy)-6,14-dioxa-2,16,18-triazatetracyclo[13.3.1.19,13.02,8]icosa-1(19),9(20),10,12,15,17-hexaen-17-amine

C16H15ClF2N4O3 — CID 146215495

IUPAC10-chloro-12-(difluoromethoxy)-6,14-dioxa-2,16,18-triazatetracyclo[13.3.1.19,13.02,8]icosa-1(19),9(20),10,12,15,17-hexaen-17-amine
SMILESNc1nc2cc(n1)N1CCCOCC1c1cc(c(OC(F)F)cc1Cl)O2
InChIInChI=1S/C16H15ClF2N4O3/c17-9-5-12(26-15(18)19)11-4-8(9)10-7-24-3-1-2-23(10)13-6-14(25-11)22-16(20)21-13/h4-6,10,15H,1-3,7H2,(H2,20,21,22)
InChIKeyOMXVNHIRIUYMLO-UHFFFAOYSA-N
MW384.77 g/mol
LogP3.39
Rot. Bonds2

About 10-chloro-12-(difluoromethoxy)-6,14-dioxa-2,16,18-triazatetracyclo[13.3.1.19,13.02,8]icosa-1(19),9(20),10,12,15,17-hexaen-17-amine

10-chloro-12-(difluoromethoxy)-6,14-dioxa-2,16,18-triazatetracyclo[13.3.1.19,13.02,8]icosa-1(19),9(20),10,12,15,17-hexaen-17-amine (PubChem CID 146215495) has the molecular formula C16H15ClF2N4O3 and a molecular weight of 384.77 g/mol. Its IUPAC name is 10-chloro-12-(difluoromethoxy)-6,14-dioxa-2,16,18-triazatetracyclo[13.3.1.19,13.02,8]icosa-1(19),9(20),10,12,15,17-hexaen-17-amine.

Molecular Properties

Compound Name10-chloro-12-(difluoromethoxy)-6,14-dioxa-2,16,18-triazatetracyclo[13.3.1.19,13.02,8]icosa-1(19),9(20),10,12,15,17-hexaen-17-amine
PubChem CID146215495
Molecular FormulaC16H15ClF2N4O3
Molecular Weight384.77 g/mol
Exact Mass384.08
IUPAC Name10-chloro-12-(difluoromethoxy)-6,14-dioxa-2,16,18-triazatetracyclo[13.3.1.19,13.02,8]icosa-1(19),9(20),10,12,15,17-hexaen-17-amine
SMILESNc1nc2cc(n1)N1CCCOCC1c1cc(c(OC(F)F)cc1Cl)O2
InChIInChI=1S/C16H15ClF2N4O3/c17-9-5-12(26-15(18)19)11-4-8(9)10-7-24-3-1-2-23(10)13-6-14(25-11)22-16(20)21-13/h4-6,10,15H,1-3,7H2,(H2,20,21,22)
InChIKeyOMXVNHIRIUYMLO-UHFFFAOYSA-N
XLogP3.39
TPSA82.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.77
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 10-chloro-12-(difluoromethoxy)-6,14-dioxa-2,16,18-triazatetracyclo[13.3.1.19,13.02,8]icosa-1(19),9(20),10,12,15,17-hexaen-17-amine with MolForge

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Related Compounds

4-[3-(2-Chloro-5-fluoro-4-methoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146214927
5-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(difluoromethoxy)phenol
CID 146214986
5-[4-(2-Amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(trifluoromethoxy)phenol
CID 146215164
(8S)-10-chloro-12-(trifluoromethoxy)-6,14-dioxa-2,16,18-triazatetracyclo[13.3.1.19,13.02,8]icosa-1(19),9(20),10,12,15,17-hexaen-17-amine
CID 146215185
5-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(trifluoromethoxy)phenol
CID 146215187
(8R)-10-chloro-12-(trifluoromethoxy)-6,14-dioxa-2,16,18-triazatetracyclo[13.3.1.19,13.02,8]icosa-1(19),9(20),10,12,15,17-hexaen-17-amine
CID 146215207
5-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(trifluoromethoxy)phenol
CID 146215208
5-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(difluoromethoxy)phenol
CID 146215332
5-[4-(2-Amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(difluoromethoxy)phenol
CID 146215498
4-[3-(2-Chloro-5-ethoxy-4-propan-2-yloxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 160309829
4-[(3R)-3-(2-chloro-5-methoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146193650
4-[3-(2-Chloro-5-methoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146193651

Frequently Asked Questions

What is the IUPAC name of 10-chloro-12-(difluoromethoxy)-6,14-dioxa-2,16,18-triazatetracyclo[13.3.1.19,13.02,8]icosa-1(19),9(20),10,12,15,17-hexaen-17-amine?
The IUPAC name of 10-chloro-12-(difluoromethoxy)-6,14-dioxa-2,16,18-triazatetracyclo[13.3.1.19,13.02,8]icosa-1(19),9(20),10,12,15,17-hexaen-17-amine (CID 146215495) is 10-chloro-12-(difluoromethoxy)-6,14-dioxa-2,16,18-triazatetracyclo[13.3.1.19,13.02,8]icosa-1(19),9(20),10,12,15,17-hexaen-17-amine.
What is the SMILES notation for 10-chloro-12-(difluoromethoxy)-6,14-dioxa-2,16,18-triazatetracyclo[13.3.1.19,13.02,8]icosa-1(19),9(20),10,12,15,17-hexaen-17-amine?
The canonical SMILES for 10-chloro-12-(difluoromethoxy)-6,14-dioxa-2,16,18-triazatetracyclo[13.3.1.19,13.02,8]icosa-1(19),9(20),10,12,15,17-hexaen-17-amine is Nc1nc2cc(n1)N1CCCOCC1c1cc(c(OC(F)F)cc1Cl)O2.
What is the InChIKey of 10-chloro-12-(difluoromethoxy)-6,14-dioxa-2,16,18-triazatetracyclo[13.3.1.19,13.02,8]icosa-1(19),9(20),10,12,15,17-hexaen-17-amine?
The InChIKey is OMXVNHIRIUYMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF2N4O3/c17-9-5-12(26-15(18)19)11-4-8(9)10-7-24-3-1-2-23(10)13-6-14(25-11)22-16(20)21-13/h4-6,10,15H,1-3,7H2,(H2,20,21,22).
What are the key properties of 10-chloro-12-(difluoromethoxy)-6,14-dioxa-2,16,18-triazatetracyclo[13.3.1.19,13.02,8]icosa-1(19),9(20),10,12,15,17-hexaen-17-amine?
10-chloro-12-(difluoromethoxy)-6,14-dioxa-2,16,18-triazatetracyclo[13.3.1.19,13.02,8]icosa-1(19),9(20),10,12,15,17-hexaen-17-amine has a molecular weight of 384.77 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-12-(difluoromethoxy)-6,14-dioxa-2,16,18-triazatetracyclo[13.3.1.19,13.02,8]icosa-1(19),9(20),10,12,15,17-hexaen-17-amine is sourced from PubChem (CID 146215495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).