(13S)-13-[2-(difluoromethoxy)-3-methoxyphenyl]-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine

C20H19F2N5O4 — CID 135903399

IUPAC(13S)-13-[2-(difluoromethoxy)-3-methoxyphenyl]-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine
SMILESCOc1cccc([C@H]2N=C(N)Nc3nc4cc5c(cc4n32)OCCCO5)c1OC(F)F
InChIInChI=1S/C20H19F2N5O4/c1-28-13-5-2-4-10(16(13)31-18(21)22)17-25-19(23)26-20-24-11-8-14-15(9-12(11)27(17)20)30-7-3-6-29-14/h2,4-5,8-9,17-18H,3,6-7H2,1H3,(H3,23,24,25,26)/t17-/m0/s1
InChIKeyZOFZPDZVWMXHTG-KRWDZBQOSA-N
MW431.40 g/mol
LogP3.09
Rot. Bonds4

About (13S)-13-[2-(difluoromethoxy)-3-methoxyphenyl]-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine

(13S)-13-[2-(difluoromethoxy)-3-methoxyphenyl]-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine (PubChem CID 135903399) has the molecular formula C20H19F2N5O4 and a molecular weight of 431.40 g/mol. Its IUPAC name is (13S)-13-[2-(difluoromethoxy)-3-methoxyphenyl]-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine.

Molecular Properties

Compound Name(13S)-13-[2-(difluoromethoxy)-3-methoxyphenyl]-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine
PubChem CID135903399
Molecular FormulaC20H19F2N5O4
Molecular Weight431.40 g/mol
Exact Mass431.14
IUPAC Name(13S)-13-[2-(difluoromethoxy)-3-methoxyphenyl]-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine
SMILESCOc1cccc([C@H]2N=C(N)Nc3nc4cc5c(cc4n32)OCCCO5)c1OC(F)F
InChIInChI=1S/C20H19F2N5O4/c1-28-13-5-2-4-10(16(13)31-18(21)22)17-25-19(23)26-20-24-11-8-14-15(9-12(11)27(17)20)30-7-3-6-29-14/h2,4-5,8-9,17-18H,3,6-7H2,1H3,(H3,23,24,25,26)/t17-/m0/s1
InChIKeyZOFZPDZVWMXHTG-KRWDZBQOSA-N
XLogP3.09
TPSA105.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (13S)-13-[2-(difluoromethoxy)-3-methoxyphenyl]-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

13-(2,3,4-trimethoxyphenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine
CID 135952932
13-(2-methylphenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine
CID 135952927
(13S)-13-(2,6-difluorophenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine
CID 135909178
5-(15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl)-3-methoxybenzene-1,2-diol
CID 135952945
13-(4-methylphenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine
CID 135799554
4-[(13R)-15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl]phenol
CID 135881917
2-(15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl)-4-chlorophenol
CID 135569989
(13R)-13-(1,3,5-trimethylpyrazol-4-yl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine
CID 136674390
3-[(13R)-15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl]chromen-4-one
CID 136820375
(13R)-13-(3-chloro-5-ethoxy-4-methoxyphenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine
CID 135903434
4-(15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl)benzene-1,2-diol
CID 135952928
(4S)-4-[2-(difluoromethoxy)phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 136732436

Frequently Asked Questions

What is the IUPAC name of (13S)-13-[2-(difluoromethoxy)-3-methoxyphenyl]-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine?
The IUPAC name of (13S)-13-[2-(difluoromethoxy)-3-methoxyphenyl]-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine (CID 135903399) is (13S)-13-[2-(difluoromethoxy)-3-methoxyphenyl]-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine.
What is the SMILES notation for (13S)-13-[2-(difluoromethoxy)-3-methoxyphenyl]-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine?
The canonical SMILES for (13S)-13-[2-(difluoromethoxy)-3-methoxyphenyl]-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine is COc1cccc([C@H]2N=C(N)Nc3nc4cc5c(cc4n32)OCCCO5)c1OC(F)F.
What is the InChIKey of (13S)-13-[2-(difluoromethoxy)-3-methoxyphenyl]-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine?
The InChIKey is ZOFZPDZVWMXHTG-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19F2N5O4/c1-28-13-5-2-4-10(16(13)31-18(21)22)17-25-19(23)26-20-24-11-8-14-15(9-12(11)27(17)20)30-7-3-6-29-14/h2,4-5,8-9,17-18H,3,6-7H2,1H3,(H3,23,24,25,26)/t17-/m0/s1.
What are the key properties of (13S)-13-[2-(difluoromethoxy)-3-methoxyphenyl]-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine?
(13S)-13-[2-(difluoromethoxy)-3-methoxyphenyl]-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine has a molecular weight of 431.40 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-13-[2-(difluoromethoxy)-3-methoxyphenyl]-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine is sourced from PubChem (CID 135903399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).