1-[(13R)-4-[4-(dimethylamino)phenyl]-13-(furan-2-yl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone

C23H21N5O3 — CID 7640649

IUPAC1-[(13R)-4-[4-(dimethylamino)phenyl]-13-(furan-2-yl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone
SMILESCC(=O)C1=C(C)Oc2ncn3nc(-c4ccc(N(C)C)cc4)nc3c2[C@H]1c1ccco1
InChIInChI=1S/C23H21N5O3/c1-13(29)18-14(2)31-23-20(19(18)17-6-5-11-30-17)22-25-21(26-28(22)12-24-23)15-7-9-16(10-8-15)27(3)4/h5-12,19H,1-4H3/t19-/m0/s1
InChIKeyPGHDKBPINCWGCE-IBGZPJMESA-N
MW415.45 g/mol
LogP3.84
Rot. Bonds4

About 1-[(13R)-4-[4-(dimethylamino)phenyl]-13-(furan-2-yl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone

1-[(13R)-4-[4-(dimethylamino)phenyl]-13-(furan-2-yl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone (PubChem CID 7640649) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is 1-[(13R)-4-[4-(dimethylamino)phenyl]-13-(furan-2-yl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone.

Molecular Properties

Compound Name1-[(13R)-4-[4-(dimethylamino)phenyl]-13-(furan-2-yl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone
PubChem CID7640649
Molecular FormulaC23H21N5O3
Molecular Weight415.45 g/mol
Exact Mass415.16
IUPAC Name1-[(13R)-4-[4-(dimethylamino)phenyl]-13-(furan-2-yl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone
SMILESCC(=O)C1=C(C)Oc2ncn3nc(-c4ccc(N(C)C)cc4)nc3c2[C@H]1c1ccco1
InChIInChI=1S/C23H21N5O3/c1-13(29)18-14(2)31-23-20(19(18)17-6-5-11-30-17)22-25-21(26-28(22)12-24-23)15-7-9-16(10-8-15)27(3)4/h5-12,19H,1-4H3/t19-/m0/s1
InChIKeyPGHDKBPINCWGCE-IBGZPJMESA-N
XLogP3.84
TPSA85.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[(13R)-4-[4-(dimethylamino)phenyl]-13-(furan-2-yl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone with MolForge

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Related Compounds

1-[(13S)-13-(furan-2-yl)-4-(4-methoxyphenyl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone
CID 7641293
1-[(13S)-13-(furan-2-yl)-11-methyl-4-(3-methylphenyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone
CID 7640835
1-[13-(furan-2-yl)-4-(3-hydroxynaphthalen-2-yl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone
CID 4899128
(9R)-13-[4-(dimethylamino)phenyl]-9-(furan-2-yl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 40894022
ethyl 13-(furan-2-yl)-4-(2-hydroxyphenyl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaene-12-carboxylate
CID 4975970
1-[4-amino-5-(furan-2-yl)-7-methyl-5H-pyrano[2,3-d]pyrimidin-6-yl]ethanone
CID 5158801
1-[(13R)-4-(3,4-dimethoxyphenyl)-11-methyl-13-phenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone
CID 40971474
1-[(13R)-4,11-dimethyl-13-phenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone
CID 7640801
1-[(13S)-13-(4-methoxyphenyl)-11-methyl-4-pyridin-3-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone
CID 7640666
1-[(13R)-11-methyl-4-(phenoxymethyl)-13-phenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone
CID 7640628
(9S)-13-[4-(dimethylamino)phenyl]-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
CID 40965017
4-[(2S)-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]-N,N-dimethylaniline
CID 40908330

Frequently Asked Questions

What is the IUPAC name of 1-[(13R)-4-[4-(dimethylamino)phenyl]-13-(furan-2-yl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone?
The IUPAC name of 1-[(13R)-4-[4-(dimethylamino)phenyl]-13-(furan-2-yl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone (CID 7640649) is 1-[(13R)-4-[4-(dimethylamino)phenyl]-13-(furan-2-yl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone.
What is the SMILES notation for 1-[(13R)-4-[4-(dimethylamino)phenyl]-13-(furan-2-yl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone?
The canonical SMILES for 1-[(13R)-4-[4-(dimethylamino)phenyl]-13-(furan-2-yl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone is CC(=O)C1=C(C)Oc2ncn3nc(-c4ccc(N(C)C)cc4)nc3c2[C@H]1c1ccco1.
What is the InChIKey of 1-[(13R)-4-[4-(dimethylamino)phenyl]-13-(furan-2-yl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone?
The InChIKey is PGHDKBPINCWGCE-IBGZPJMESA-N. The full InChI is InChI=1S/C23H21N5O3/c1-13(29)18-14(2)31-23-20(19(18)17-6-5-11-30-17)22-25-21(26-28(22)12-24-23)15-7-9-16(10-8-15)27(3)4/h5-12,19H,1-4H3/t19-/m0/s1.
What are the key properties of 1-[(13R)-4-[4-(dimethylamino)phenyl]-13-(furan-2-yl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone?
1-[(13R)-4-[4-(dimethylamino)phenyl]-13-(furan-2-yl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone has a molecular weight of 415.45 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(13R)-4-[4-(dimethylamino)phenyl]-13-(furan-2-yl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone is sourced from PubChem (CID 7640649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).