(1R,9S)-5-[[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride

C22H30Cl2N4O3 — CID 172911269

IUPAC(1R,9S)-5-[[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
SMILESCl.Cl.O=C(c1ccoc1)N1CCCN(Cc2ccc3n(c2=O)C[C@@H]2CNC[C@H]3C2)CC1
InChIInChI=1S/C22H28N4O3.2ClH/c27-21(18-4-9-29-15-18)25-6-1-5-24(7-8-25)14-17-2-3-20-19-10-16(11-23-12-19)13-26(20)22(17)28;;/h2-4,9,15-16,19,23H,1,5-8,10-14H2;2*1H/t16-,19+;;/m0../s1
InChIKeyRHCZQQJELZVSKA-PAYWWEEGSA-N
MW469.41 g/mol
LogP2.34
Rot. Bonds3

About (1R,9S)-5-[[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride

(1R,9S)-5-[[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride (PubChem CID 172911269) has the molecular formula C22H30Cl2N4O3 and a molecular weight of 469.41 g/mol. Its IUPAC name is (1R,9S)-5-[[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride.

Molecular Properties

Compound Name(1R,9S)-5-[[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
PubChem CID172911269
Molecular FormulaC22H30Cl2N4O3
Molecular Weight469.41 g/mol
Exact Mass468.17
IUPAC Name(1R,9S)-5-[[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
SMILESCl.Cl.O=C(c1ccoc1)N1CCCN(Cc2ccc3n(c2=O)C[C@@H]2CNC[C@H]3C2)CC1
InChIInChI=1S/C22H28N4O3.2ClH/c27-21(18-4-9-29-15-18)25-6-1-5-24(7-8-25)14-17-2-3-20-19-10-16(11-23-12-19)13-26(20)22(17)28;;/h2-4,9,15-16,19,23H,1,5-8,10-14H2;2*1H/t16-,19+;;/m0../s1
InChIKeyRHCZQQJELZVSKA-PAYWWEEGSA-N
XLogP2.34
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.41
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,9S)-5-[[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride with MolForge

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Related Compounds

(1R,9S)-5-[[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172660130
(1R,9S)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 172896304
(1R,9S)-5-[(4-cyclohexylpiperazin-1-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 172897543
(1R,9S)-5-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 172896265
(1R,9S)-11-(furan-3-ylmethyl)-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172662502
(1R,9S)-5-[(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 172897412
N-[1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methyl]piperidin-4-yl]methanesulfonamide;dihydrochloride
CID 172911829
(1R,9S)-5-[[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 172897137
(1R,9S)-5-[[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 172896597
acetic acid;(1R,9S)-5-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172913071
(1R,9S)-11-(furan-3-carbonyl)-6-oxo-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172657501
(1R,9S)-11-(furan-3-carbonyl)-5-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175641711

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-[[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride?
The IUPAC name of (1R,9S)-5-[[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride (CID 172911269) is (1R,9S)-5-[[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride.
What is the SMILES notation for (1R,9S)-5-[[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride?
The canonical SMILES for (1R,9S)-5-[[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride is Cl.Cl.O=C(c1ccoc1)N1CCCN(Cc2ccc3n(c2=O)C[C@@H]2CNC[C@H]3C2)CC1.
What is the InChIKey of (1R,9S)-5-[[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride?
The InChIKey is RHCZQQJELZVSKA-PAYWWEEGSA-N. The full InChI is InChI=1S/C22H28N4O3.2ClH/c27-21(18-4-9-29-15-18)25-6-1-5-24(7-8-25)14-17-2-3-20-19-10-16(11-23-12-19)13-26(20)22(17)28;;/h2-4,9,15-16,19,23H,1,5-8,10-14H2;2*1H/t16-,19+;;/m0../s1.
What are the key properties of (1R,9S)-5-[[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride?
(1R,9S)-5-[[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride has a molecular weight of 469.41 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-[[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride is sourced from PubChem (CID 172911269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).